Models, Chemical: Theoretical representations that simulate the behavior or activity of chemical processes or phenomena; includes the use of mathematical equations, computers, and other electronic equipment.Chemical Phenomena: The composition, conformation, and properties of atoms and molecules, and their reaction and interaction processes.Multiple Chemical Sensitivity: An acquired disorder characterized by recurrent symptoms, referable to multiple organ systems, occurring in response to demonstrable exposure to many chemically unrelated compounds at doses below those established in the general population to cause harmful effects. (Cullen MR. The worker with multiple chemical sensitivities: an overview. Occup Med 1987;2(4):655-61)Chemical Industry: The aggregate enterprise of manufacturing and technically producing chemicals. (From Random House Unabridged Dictionary, 2d ed)Magnetic Resonance Spectroscopy: Spectroscopic method of measuring the magnetic moment of elementary particles such as atomic nuclei, protons or electrons. It is employed in clinical applications such as NMR Tomography (MAGNETIC RESONANCE IMAGING).Chemical Warfare: Tactical warfare using incendiary mixtures, smokes, or irritant, burning, or asphyxiating gases.Organic Chemicals: A broad class of substances containing carbon and its derivatives. Many of these chemicals will frequently contain hydrogen with or without oxygen, nitrogen, sulfur, phosphorus, and other elements. They exist in either carbon chain or carbon ring form.Hazardous Substances: Elements, compounds, mixtures, or solutions that are considered severely harmful to human health and the environment. They include substances that are toxic, corrosive, flammable, or explosive.Inorganic Chemicals: A broad class of substances encompassing all those that do not include carbon and its derivatives as their principal elements. However, carbides, carbonates, cyanides, cyanates, and carbon disulfide are included in this class.Burns, ChemicalMolecular Structure: The location of the atoms, groups or ions relative to one another in a molecule, as well as the number, type and location of covalent bonds.Chemical Warfare Agents: Chemicals that are used to cause the disturbance, disease, or death of humans during WARFARE.Water Pollutants, Chemical: Chemical compounds which pollute the water of rivers, streams, lakes, the sea, reservoirs, or other bodies of water.Environmental Pollutants: Substances or energies, for example heat or light, which when introduced into the air, water, or land threaten life or health of individuals or ECOSYSTEMS.Databases, Chemical: Databases devoted to knowledge about specific chemicals.Chemistry: A basic science concerned with the composition, structure, and properties of matter; and the reactions that occur between substances and the associated energy exchange.Molecular Sequence Data: Descriptions of specific amino acid, carbohydrate, or nucleotide sequences which have appeared in the published literature and/or are deposited in and maintained by databanks such as GENBANK, European Molecular Biology Laboratory (EMBL), National Biomedical Research Foundation (NBRF), or other sequence repositories.Models, Molecular: Models used experimentally or theoretically to study molecular shape, electronic properties, or interactions; includes analogous molecules, computer-generated graphics, and mechanical structures.Carcinogens: Substances that increase the risk of NEOPLASMS in humans or animals. Both genotoxic chemicals, which affect DNA directly, and nongenotoxic chemicals, which induce neoplasms by other mechanism, are included.Nuclear Magnetic Resonance, Biomolecular: NMR spectroscopy on small- to medium-size biological macromolecules. This is often used for structural investigation of proteins and nucleic acids, and often involves more than one isotope.Toxicity Tests: An array of tests used to determine the toxicity of a substance to living systems. These include tests on clinical drugs, foods, and environmental pollutants.Xenobiotics: Chemical substances that are foreign to the biological system. They include naturally occurring compounds, drugs, environmental agents, carcinogens, insecticides, etc.Small Molecule Libraries: Large collections of small molecules (molecular weight about 600 or less), of similar or diverse nature which are used for high-throughput screening analysis of the gene function, protein interaction, cellular processing, biochemical pathways, or other chemical interactions.Structure-Activity Relationship: The relationship between the chemical structure of a compound and its biological or pharmacological activity. Compounds are often classed together because they have structural characteristics in common including shape, size, stereochemical arrangement, and distribution of functional groups.Endocrine Disruptors: Exogenous agents, synthetic and naturally occurring, which are capable of disrupting the functions of the ENDOCRINE SYSTEM including the maintenance of HOMEOSTASIS and the regulation of developmental processes. Endocrine disruptors are compounds that can mimic HORMONES, or enhance or block the binding of hormones to their receptors, or otherwise lead to activating or inhibiting the endocrine signaling pathways and hormone metabolism.Mass Spectrometry: An analytical method used in determining the identity of a chemical based on its mass using mass analyzers/mass spectrometers.Kinetics: The rate dynamics in chemical or physical systems.Toxicology: The science concerned with the detection, chemical composition, and biological action of toxic substances or poisons and the treatment and prevention of toxic manifestations.Chromatography, High Pressure Liquid: Liquid chromatographic techniques which feature high inlet pressures, high sensitivity, and high speed.Sympathectomy, Chemical: Sympathectomy using chemicals (e.g., 6-hydroxydopamine or guanethidine) which selectively and reversibly destroy adrenergic nerve endings while leaving cholinergic nerve endings intact.Gas Chromatography-Mass Spectrometry: A microanalytical technique combining mass spectrometry and gas chromatography for the qualitative as well as quantitative determinations of compounds.Amino Acid Sequence: The order of amino acids as they occur in a polypeptide chain. This is referred to as the primary structure of proteins. It is of fundamental importance in determining PROTEIN CONFORMATION.Cross-Linking Reagents: Reagents with two reactive groups, usually at opposite ends of the molecule, that are capable of reacting with and thereby forming bridges between side chains of amino acids in proteins; the locations of naturally reactive areas within proteins can thereby be identified; may also be used for other macromolecules, like glycoproteins, nucleic acids, or other.Environmental Exposure: The exposure to potentially harmful chemical, physical, or biological agents in the environment or to environmental factors that may include ionizing radiation, pathogenic organisms, or toxic chemicals.Phenols: Benzene derivatives that include one or more hydroxyl groups attached to the ring structure.Binding Sites: The parts of a macromolecule that directly participate in its specific combination with another molecule.Stimulation, Chemical: The increase in a measurable parameter of a PHYSIOLOGICAL PROCESS, including cellular, microbial, and plant; immunological, cardiovascular, respiratory, reproductive, urinary, digestive, neural, musculoskeletal, ocular, and skin physiological processes; or METABOLIC PROCESS, including enzymatic and other pharmacological processes, by a drug or other chemical.Chemical Terrorism: The use of chemical agents in TERRORISM. This includes the malevolent use of nerve agents, blood agents, blister agents, and choking agents (NOXAE).Protein Conformation: The characteristic 3-dimensional shape of a protein, including the secondary, supersecondary (motifs), tertiary (domains) and quaternary structure of the peptide chain. PROTEIN STRUCTURE, QUATERNARY describes the conformation assumed by multimeric proteins (aggregates of more than one polypeptide chain).Oils, Volatile: Oils which evaporate readily. The volatile oils occur in aromatic plants, to which they give odor and other characteristics. Most volatile oils consist of a mixture of two or more TERPENES or of a mixture of an eleoptene (the more volatile constituent of a volatile oil) with a stearopten (the more solid constituent). The synonym essential oils refers to the essence of a plant, as its perfume or scent, and not to its indispensability.Evolution, Chemical: Chemical and physical transformation of the biogenic elements from their nucleosynthesis in stars to their incorporation and subsequent modification in planetary bodies and terrestrial biochemistry. It includes the mechanism of incorporation of biogenic elements into complex molecules and molecular systems, leading up to the origin of life.Mutagens: Chemical agents that increase the rate of genetic mutation by interfering with the function of nucleic acids. A clastogen is a specific mutagen that causes breaks in chromosomes.Molecular Conformation: The characteristic three-dimensional shape of a molecule.Animal Testing Alternatives: Procedures, such as TISSUE CULTURE TECHNIQUES; mathematical models; etc., when used or advocated for use in place of the use of animals in research or diagnostic laboratories.Drug Evaluation, Preclinical: Preclinical testing of drugs in experimental animals or in vitro for their biological and toxic effects and potential clinical applications.Amino Acids: Organic compounds that generally contain an amino (-NH2) and a carboxyl (-COOH) group. Twenty alpha-amino acids are the subunits which are polymerized to form proteins.Environmental Monitoring: The monitoring of the level of toxins, chemical pollutants, microbial contaminants, or other harmful substances in the environment (soil, air, and water), workplace, or in the bodies of people and animals present in that environment.Models, Biological: Theoretical representations that simulate the behavior or activity of biological processes or diseases. For disease models in living animals, DISEASE MODELS, ANIMAL is available. Biological models include the use of mathematical equations, computers, and other electronic equipment.Pesticides: Chemicals used to destroy pests of any sort. The concept includes fungicides (FUNGICIDES, INDUSTRIAL); INSECTICIDES; RODENTICIDES; etc.Carcinogenicity Tests: Tests to experimentally measure the tumor-producing/cancer cell-producing potency of an agent by administering the agent (e.g., benzanthracenes) and observing the quantity of tumors or the cell transformation developed over a given period of time. The carcinogenicity value is usually measured as milligrams of agent administered per tumor developed. Though this test differs from the DNA-repair and bacterial microsome MUTAGENICITY TESTS, researchers often attempt to correlate the finding of carcinogenicity values and mutagenicity values.Irritants: Drugs that act locally on cutaneous or mucosal surfaces to produce inflammation; those that cause redness due to hyperemia are rubefacients; those that raise blisters are vesicants and those that penetrate sebaceous glands and cause abscesses are pustulants; tear gases and mustard gases are also irritants.Protein Binding: The process in which substances, either endogenous or exogenous, bind to proteins, peptides, enzymes, protein precursors, or allied compounds. Specific protein-binding measures are often used as assays in diagnostic assessments.Oxidation-Reduction: A chemical reaction in which an electron is transferred from one molecule to another. The electron-donating molecule is the reducing agent or reductant; the electron-accepting molecule is the oxidizing agent or oxidant. Reducing and oxidizing agents function as conjugate reductant-oxidant pairs or redox pairs (Lehninger, Principles of Biochemistry, 1982, p471).Escherichia coli: A species of gram-negative, facultatively anaerobic, rod-shaped bacteria (GRAM-NEGATIVE FACULTATIVELY ANAEROBIC RODS) commonly found in the lower part of the intestine of warm-blooded animals. It is usually nonpathogenic, but some strains are known to produce DIARRHEA and pyogenic infections. Pathogenic strains (virotypes) are classified by their specific pathogenic mechanisms such as toxins (ENTEROTOXIGENIC ESCHERICHIA COLI), etc.Biological Assay: A method of measuring the effects of a biologically active substance using an intermediate in vivo or in vitro tissue or cell model under controlled conditions. It includes virulence studies in animal fetuses in utero, mouse convulsion bioassay of insulin, quantitation of tumor-initiator systems in mouse skin, calculation of potentiating effects of a hormonal factor in an isolated strip of contracting stomach muscle, etc.Temperature: The property of objects that determines the direction of heat flow when they are placed in direct thermal contact. The temperature is the energy of microscopic motions (vibrational and translational) of the particles of atoms.Plant Extracts: Concentrated pharmaceutical preparations of plants obtained by removing active constituents with a suitable solvent, which is evaporated away, and adjusting the residue to a prescribed standard.Mutagenicity Tests: Tests of chemical substances and physical agents for mutagenic potential. They include microbial, insect, mammalian cell, and whole animal tests.HydrocarbonsWater: A clear, odorless, tasteless liquid that is essential for most animal and plant life and is an excellent solvent for many substances. The chemical formula is hydrogen oxide (H2O). (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)Glycosides: Any compound that contains a constituent sugar, in which the hydroxyl group attached to the first carbon is substituted by an alcoholic, phenolic, or other group. They are named specifically for the sugar contained, such as glucoside (glucose), pentoside (pentose), fructoside (fructose), etc. Upon hydrolysis, a sugar and nonsugar component (aglycone) are formed. (From Dorland, 28th ed; From Miall's Dictionary of Chemistry, 5th ed)Dose-Response Relationship, Drug: The relationship between the dose of an administered drug and the response of the organism to the drug.Indicators and Reagents: Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499)Chemical Hazard Release: Uncontrolled release of a chemical from its containment that either threatens to, or does, cause exposure to a chemical hazard. Such an incident may occur accidentally or deliberately.Solvents: Liquids that dissolve other substances (solutes), generally solids, without any change in chemical composition, as, water containing sugar. (Grant & Hackh's Chemical Dictionary, 5th ed)Proteins: Linear POLYPEPTIDES that are synthesized on RIBOSOMES and may be further modified, crosslinked, cleaved, or assembled into complex proteins with several subunits. The specific sequence of AMINO ACIDS determines the shape the polypeptide will take, during PROTEIN FOLDING, and the function of the protein.Time Factors: Elements of limited time intervals, contributing to particular results or situations.High-Throughput Screening Assays: Rapid methods of measuring the effects of an agent in a biological or chemical assay. The assay usually involves some form of automation or a way to conduct multiple assays at the same time using sample arrays.Chemical Fractionation: Separation of a mixture in successive stages, each stage removing from the mixture some proportion of one of the substances, for example by differential solubility in water-solvent mixtures. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)United States Environmental Protection Agency: An agency in the Executive Branch of the Federal Government. It was created as an independent regulatory agency responsible for the implementation of federal laws designed to protect the environment. Its mission is to protect human health and the ENVIRONMENT.Drug Design: The molecular designing of drugs for specific purposes (such as DNA-binding, enzyme inhibition, anti-cancer efficacy, etc.) based on knowledge of molecular properties such as activity of functional groups, molecular geometry, and electronic structure, and also on information cataloged on analogous molecules. Drug design is generally computer-assisted molecular modeling and does not include pharmacokinetics, dosage analysis, or drug administration analysis.Spectrophotometry, Ultraviolet: Determination of the spectra of ultraviolet absorption by specific molecules in gases or liquids, for example Cl2, SO2, NO2, CS2, ozone, mercury vapor, and various unsaturated compounds. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)Pharmaceutical Preparations: Drugs intended for human or veterinary use, presented in their finished dosage form. Included here are materials used in the preparation and/or formulation of the finished dosage form.Occupational Exposure: The exposure to potentially harmful chemical, physical, or biological agents that occurs as a result of one's occupation.Stereoisomerism: The phenomenon whereby compounds whose molecules have the same number and kind of atoms and the same atomic arrangement, but differ in their spatial relationships. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 5th ed)Diethyl Pyrocarbonate: Preservative for wines, soft drinks, and fruit juices and a gentle esterifying agent.Chemical EngineeringCatalysis: The facilitation of a chemical reaction by material (catalyst) that is not consumed by the reaction.Spectrometry, Mass, Fast Atom Bombardment: A mass spectrometric technique that is used for the analysis of a wide range of biomolecules, such as glycoalkaloids, glycoproteins, polysaccharides, and peptides. Positive and negative fast atom bombardment spectra are recorded on a mass spectrometer fitted with an atom gun with xenon as the customary beam. The mass spectra obtained contain molecular weight recognition as well as sequence information.Spectrophotometry, Infrared: Spectrophotometry in the infrared region, usually for the purpose of chemical analysis through measurement of absorption spectra associated with rotational and vibrational energy levels of molecules. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)Base Sequence: The sequence of PURINES and PYRIMIDINES in nucleic acids and polynucleotides. It is also called nucleotide sequence.Ecotoxicology: The study of ENVIRONMENTAL POLLUTION and the toxic effects of ENVIRONMENTAL POLLUTANTS on the ECOSYSTEM. The term was coined by Truhaut in 1969.Quantitative Structure-Activity Relationship: A quantitative prediction of the biological, ecotoxicological or pharmaceutical activity of a molecule. It is based upon structure and activity information gathered from a series of similar compounds.Physicochemical Phenomena: The physical phenomena describing the structure and properties of atoms and molecules, and their reaction and interaction processes.Carbohydrates: The largest class of organic compounds, including STARCH; GLYCOGEN; CELLULOSE; POLYSACCHARIDES; and simple MONOSACCHARIDES. Carbohydrates are composed of carbon, hydrogen, and oxygen in a ratio of Cn(H2O)n.Chromatography, Thin Layer: Chromatography on thin layers of adsorbents rather than in columns. The adsorbent can be alumina, silica gel, silicates, charcoals, or cellulose. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)Thermodynamics: A rigorously mathematical analysis of energy relationships (heat, work, temperature, and equilibrium). It describes systems whose states are determined by thermal parameters, such as temperature, in addition to mechanical and electromagnetic parameters. (From Hawley's Condensed Chemical Dictionary, 12th ed)Benzhydryl Compounds: Compounds which contain the methyl radical substituted with two benzene rings. Permitted are any substituents, but ring fusion to any of the benzene rings is not allowed.Chemistry, Physical: The study of CHEMICAL PHENOMENA and processes in terms of the underlying PHYSICAL PHENOMENA and processes.Peptides: Members of the class of compounds composed of AMINO ACIDS joined together by peptide bonds between adjacent amino acids into linear, branched or cyclical structures. OLIGOPEPTIDES are composed of approximately 2-12 amino acids. Polypeptides are composed of approximately 13 or more amino acids. PROTEINS are linear polypeptides that are normally synthesized on RIBOSOMES.Hydrolysis: The process of cleaving a chemical compound by the addition of a molecule of water.Chemistry Techniques, Analytical: Methodologies used for the isolation, identification, detection, and quantitation of chemical substances.Drug Discovery: The process of finding chemicals for potential therapeutic use.Mutation: Any detectable and heritable change in the genetic material that causes a change in the GENOTYPE and which is transmitted to daughter cells and to succeeding generations.Environmental Pollution: Contamination of the air, bodies of water, or land with substances that are harmful to human health and the environment.DNA: A deoxyribonucleotide polymer that is the primary genetic material of all cells. Eukaryotic and prokaryotic organisms normally contain DNA in a double-stranded state, yet several important biological processes transiently involve single-stranded regions. DNA, which consists of a polysugar-phosphate backbone possessing projections of purines (adenine and guanine) and pyrimidines (thymine and cytosine), forms a double helix that is held together by hydrogen bonds between these purines and pyrimidines (adenine to thymine and guanine to cytosine).Surface Properties: Characteristics or attributes of the outer boundaries of objects, including molecules.Hydrocarbons, HalogenatedNitrogen Isotopes: Stable nitrogen atoms that have the same atomic number as the element nitrogen, but differ in atomic weight. N-15 is a stable nitrogen isotope.Cysteine: A thiol-containing non-essential amino acid that is oxidized to form CYSTINE.Hot Temperature: Presence of warmth or heat or a temperature notably higher than an accustomed norm.Water Pollution, Chemical: Adverse effect upon bodies of water (LAKES; RIVERS; seas; groundwater etc.) caused by CHEMICAL WATER POLLUTANTS.Cell Line: Established cell cultures that have the potential to propagate indefinitely.Liver: A large lobed glandular organ in the abdomen of vertebrates that is responsible for detoxification, metabolism, synthesis and storage of various substances.Pheromones: Chemical substances, excreted by an organism into the environment, that elicit behavioral or physiological responses from other organisms of the same species. Perception of these chemical signals may be olfactory or by contact.Chemical Processes: The reactions and interactions of atoms and molecules, the changes in their structure and composition, and associated energy changes.Nucleic Acid Conformation: The spatial arrangement of the atoms of a nucleic acid or polynucleotide that results in its characteristic 3-dimensional shape.Protons: Stable elementary particles having the smallest known positive charge, found in the nuclei of all elements. The proton mass is less than that of a neutron. A proton is the nucleus of the light hydrogen atom, i.e., the hydrogen ion.Environmental Health: The science of controlling or modifying those conditions, influences, or forces surrounding man which relate to promoting, establishing, and maintaining health.Complex Mixtures: Mixtures of many components in inexact proportions, usually natural, such as PLANT EXTRACTS; VENOMS; and MANURE. These are distinguished from DRUG COMBINATIONS which have only a few components in definite proportions.Combinatorial Chemistry Techniques: A technology, in which sets of reactions for solution or solid-phase synthesis, is used to create molecular libraries for analysis of compounds on a large scale.Bacteria: One of the three domains of life (the others being Eukarya and ARCHAEA), also called Eubacteria. They are unicellular prokaryotic microorganisms which generally possess rigid cell walls, multiply by cell division, and exhibit three principal forms: round or coccal, rodlike or bacillary, and spiral or spirochetal. Bacteria can be classified by their response to OXYGEN: aerobic, anaerobic, or facultatively anaerobic; by the mode by which they obtain their energy: chemotrophy (via chemical reaction) or PHOTOTROPHY (via light reaction); for chemotrophs by their source of chemical energy: CHEMOLITHOTROPHY (from inorganic compounds) or chemoorganotrophy (from organic compounds); and by their source for CARBON; NITROGEN; etc.; HETEROTROPHY (from organic sources) or AUTOTROPHY (from CARBON DIOXIDE). They can also be classified by whether or not they stain (based on the structure of their CELL WALLS) with CRYSTAL VIOLET dye: gram-negative or gram-positive.Odors: The volatile portions of substances perceptible by the sense of smell. (Grant & Hackh's Chemical Dictionary, 5th ed)Ligands: A molecule that binds to another molecule, used especially to refer to a small molecule that binds specifically to a larger molecule, e.g., an antigen binding to an antibody, a hormone or neurotransmitter binding to a receptor, or a substrate or allosteric effector binding to an enzyme. Ligands are also molecules that donate or accept a pair of electrons to form a coordinate covalent bond with the central metal atom of a coordination complex. (From Dorland, 27th ed)Cattle: Domesticated bovine animals of the genus Bos, usually kept on a farm or ranch and used for the production of meat or dairy products or for heavy labor.Biotransformation: The chemical alteration of an exogenous substance by or in a biological system. The alteration may inactivate the compound or it may result in the production of an active metabolite of an inactive parent compound. The alterations may be divided into METABOLIC DETOXICATION, PHASE I and METABOLIC DETOXICATION, PHASE II.Insecticides: Pesticides designed to control insects that are harmful to man. The insects may be directly harmful, as those acting as disease vectors, or indirectly harmful, as destroyers of crops, food products, or textile fabrics.Species Specificity: The restriction of a characteristic behavior, anatomical structure or physical system, such as immune response; metabolic response, or gene or gene variant to the members of one species. It refers to that property which differentiates one species from another but it is also used for phylogenetic levels higher or lower than the species.Toxicogenetics: The study of existing genetic knowledge, and the generation of new genetic data, to understand and thus avoid DRUG TOXICITY and adverse effects from toxic substances from the environment.Spectrometry, Mass, Electrospray Ionization: A mass spectrometry technique used for analysis of nonvolatile compounds such as proteins and macromolecules. The technique involves preparing electrically charged droplets from analyte molecules dissolved in solvent. The electrically charged droplets enter a vacuum chamber where the solvent is evaporated. Evaporation of solvent reduces the droplet size, thereby increasing the coulombic repulsion within the droplet. As the charged droplets get smaller, the excess charge within them causes them to disintegrate and release analyte molecules. The volatilized analyte molecules are then analyzed by mass spectrometry.Dictionaries, ChemicalEndocrine System: The system of glands that release their secretions (hormones) directly into the circulatory system. In addition to the ENDOCRINE GLANDS, included are the CHROMAFFIN SYSTEM and the NEUROSECRETORY SYSTEMS.Chromatography, Gas: Fractionation of a vaporized sample as a consequence of partition between a mobile gaseous phase and a stationary phase held in a column. Two types are gas-solid chromatography, where the fixed phase is a solid, and gas-liquid, in which the stationary phase is a nonvolatile liquid supported on an inert solid matrix.Volatilization: A phase transition from liquid state to gas state, which is affected by Raoult's law. It can be accomplished by fractional distillation.Molecular Weight: The sum of the weight of all the atoms in a molecule.Protein Structure, Secondary: The level of protein structure in which regular hydrogen-bond interactions within contiguous stretches of polypeptide chain give rise to alpha helices, beta strands (which align to form beta sheets) or other types of coils. This is the first folding level of protein conformation.Computer Simulation: Computer-based representation of physical systems and phenomena such as chemical processes.Enzymes: Biological molecules that possess catalytic activity. They may occur naturally or be synthetically created. Enzymes are usually proteins, however CATALYTIC RNA and CATALYTIC DNA molecules have also been identified.Quantum Theory: The theory that the radiation and absorption of energy take place in definite quantities called quanta (E) which vary in size and are defined by the equation E=hv in which h is Planck's constant and v is the frequency of the radiation.Protein Structure, Tertiary: The level of protein structure in which combinations of secondary protein structures (alpha helices, beta sheets, loop regions, and motifs) pack together to form folded shapes called domains. Disulfide bridges between cysteines in two different parts of the polypeptide chain along with other interactions between the chains play a role in the formation and stabilization of tertiary structure. Small proteins usually consist of only one domain but larger proteins may contain a number of domains connected by segments of polypeptide chain which lack regular secondary structure.Solutions: The homogeneous mixtures formed by the mixing of a solid, liquid, or gaseous substance (solute) with a liquid (the solvent), from which the dissolved substances can be recovered by physical processes. (From Grant & Hackh's Chemical Dictionary, 5th ed)Bacterial Proteins: Proteins found in any species of bacterium.Polymers: Compounds formed by the joining of smaller, usually repeating, units linked by covalent bonds. These compounds often form large macromolecules (e.g., BIOPOLYMERS; PLASTICS).Disinfectants: Substances used on inanimate objects that destroy harmful microorganisms or inhibit their activity. Disinfectants are classed as complete, destroying SPORES as well as vegetative forms of microorganisms, or incomplete, destroying only vegetative forms of the organisms. They are distinguished from ANTISEPTICS, which are local anti-infective agents used on humans and other animals. (From Hawley's Condensed Chemical Dictionary, 11th ed)Water Pollutants: Substances or organisms which pollute the water or bodies of water. Use for water pollutants in general or those for which there is no specific heading.Plants, Medicinal: Plants whose roots, leaves, seeds, bark, or other constituent parts possess therapeutic, tonic, purgative, curative or other pharmacologic attributes, when administered to man or animals.Hydrocarbons, Chlorinated: Hydrocarbon compounds with one or more of the hydrogens replaced by CHLORINE.Crystallography, X-Ray: The study of crystal structure using X-RAY DIFFRACTION techniques. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)Biochemistry: The study of the composition, chemical structures, and chemical reactions of living things.Spectrum Analysis: The measurement of the amplitude of the components of a complex waveform throughout the frequency range of the waveform. (McGraw-Hill Dictionary of Scientific and Technical Terms, 6th ed)Carbon Isotopes: Stable carbon atoms that have the same atomic number as the element carbon, but differ in atomic weight. C-13 is a stable carbon isotope.Substrate Specificity: A characteristic feature of enzyme activity in relation to the kind of substrate on which the enzyme or catalytic molecule reacts.Succinimides: A subclass of IMIDES with the general structure of pyrrolidinedione. They are prepared by the distillation of ammonium succinate. They are sweet-tasting compounds that are used as chemical intermediates and plant growth stimulants.Cells, Cultured: Cells propagated in vitro in special media conducive to their growth. Cultured cells are used to study developmental, morphologic, metabolic, physiologic, and genetic processes, among others.TriterpenesPolychlorinated Biphenyls: Industrial products consisting of a mixture of chlorinated biphenyl congeners and isomers. These compounds are highly lipophilic and tend to accumulate in fat stores of animals. Many of these compounds are considered toxic and potential environmental pollutants.Phthalic Acids: A group of compounds that has the general structure of a dicarboxylic acid-substituted benzene ring. The ortho-isomer is used in dye manufacture. (Dorland, 28th ed)Circular Dichroism: A change from planar to elliptic polarization when an initially plane-polarized light wave traverses an optically active medium. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)Algorithms: A procedure consisting of a sequence of algebraic formulas and/or logical steps to calculate or determine a given task.Plant Components, Aerial: The above-ground plant without the roots.Sulfhydryl Compounds: Compounds containing the -SH radical.Databases, Factual: Extensive collections, reputedly complete, of facts and data garnered from material of a specialized subject area and made available for analysis and application. The collection can be automated by various contemporary methods for retrieval. The concept should be differentiated from DATABASES, BIBLIOGRAPHIC which is restricted to collections of bibliographic references.Pesticide Residues: Pesticides or their breakdown products remaining in the environment following their normal use or accidental contamination.Solubility: The ability of a substance to be dissolved, i.e. to form a solution with another substance. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 6th ed)Drug Stability: The chemical and physical integrity of a pharmaceutical product.Carbohydrate Sequence: The sequence of carbohydrates within POLYSACCHARIDES; GLYCOPROTEINS; and GLYCOLIPIDS.Aldehydes: Organic compounds containing a carbonyl group in the form -CHO.Amines: A group of compounds derived from ammonia by substituting organic radicals for the hydrogens. (From Grant & Hackh's Chemical Dictionary, 5th ed)Reproducibility of Results: The statistical reproducibility of measurements (often in a clinical context), including the testing of instrumentation or techniques to obtain reproducible results. The concept includes reproducibility of physiological measurements, which may be used to develop rules to assess probability or prognosis, or response to a stimulus; reproducibility of occurrence of a condition; and reproducibility of experimental results.Gases: The vapor state of matter; nonelastic fluids in which the molecules are in free movement and their mean positions far apart. Gases tend to expand indefinitely, to diffuse and mix readily with other gases, to have definite relations of volume, temperature, and pressure, and to condense or liquefy at low temperatures or under sufficient pressure. (Grant & Hackh's Chemical Dictionary, 5th ed)Enzyme Inhibitors: Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.Decontamination: The removal of contaminating material, such as radioactive materials, biological materials, or CHEMICAL WARFARE AGENTS, from a person or object.Hydrogen Bonding: A low-energy attractive force between hydrogen and another element. It plays a major role in determining the properties of water, proteins, and other compounds.Glutaral: One of the protein CROSS-LINKING REAGENTS that is used as a disinfectant for sterilization of heat-sensitive equipment and as a laboratory reagent, especially as a fixative.Signal Transduction: The intracellular transfer of information (biological activation/inhibition) through a signal pathway. In each signal transduction system, an activation/inhibition signal from a biologically active molecule (hormone, neurotransmitter) is mediated via the coupling of a receptor/enzyme to a second messenger system or to an ion channel. Signal transduction plays an important role in activating cellular functions, cell differentiation, and cell proliferation. Examples of signal transduction systems are the GAMMA-AMINOBUTYRIC ACID-postsynaptic receptor-calcium ion channel system, the receptor-mediated T-cell activation pathway, and the receptor-mediated activation of phospholipases. Those coupled to membrane depolarization or intracellular release of calcium include the receptor-mediated activation of cytotoxic functions in granulocytes and the synaptic potentiation of protein kinase activation. Some signal transduction pathways may be part of larger signal transduction pathways; for example, protein kinase activation is part of the platelet activation signal pathway.Microscopy, Electron, Scanning: Microscopy in which the object is examined directly by an electron beam scanning the specimen point-by-point. The image is constructed by detecting the products of specimen interactions that are projected above the plane of the sample, such as backscattered electrons. Although SCANNING TRANSMISSION ELECTRON MICROSCOPY also scans the specimen point by point with the electron beam, the image is constructed by detecting the electrons, or their interaction products that are transmitted through the sample plane, so that is a form of TRANSMISSION ELECTRON MICROSCOPY.Spectroscopy, Fourier Transform Infrared: A spectroscopic technique in which a range of wavelengths is presented simultaneously with an interferometer and the spectrum is mathematically derived from the pattern thus obtained.Hazardous Waste: Waste products which threaten life, health, or the environment when improperly treated, stored, transported, disposed of, or otherwise managed.Sex Attractants: Pheromones that elicit sexual attraction or mating behavior usually in members of the opposite sex in the same species.Nanotechnology: The development and use of techniques to study physical phenomena and construct structures in the nanoscale size range or smaller.Metals: Electropositive chemical elements characterized by ductility, malleability, luster, and conductance of heat and electricity. They can replace the hydrogen of an acid and form bases with hydroxyl radicals. (Grant & Hackh's Chemical Dictionary, 5th ed)Lysine: An essential amino acid. It is often added to animal feed.Lethal Dose 50: The dose amount of poisonous or toxic substance or dose of ionizing radiation required to kill 50% of the tested population.Phenol: An antiseptic and disinfectant aromatic alcohol.Carbon: A nonmetallic element with atomic symbol C, atomic number 6, and atomic weight [12.0096; 12.0116]. It may occur as several different allotropes including DIAMOND; CHARCOAL; and GRAPHITE; and as SOOT from incompletely burned fuel.Agrochemicals: Chemicals used in agriculture. These include pesticides, fumigants, fertilizers, plant hormones, steroids, antibiotics, mycotoxins, etc.Recombinant Proteins: Proteins prepared by recombinant DNA technology.Rubber: A high-molecular-weight polymeric elastomer derived from the milk juice (LATEX) of HEVEA brasiliensis and other trees and plants. It is a substance that can be stretched at room temperature to at least twice its original length and after releasing the stress, retract rapidly, and recover its original dimensions fully.Biological Products: Complex pharmaceutical substances, preparations, or matter derived from organisms usually obtained by biological methods or assay.Protein Folding: Processes involved in the formation of TERTIARY PROTEIN STRUCTURE.Cyclohexenes: Six-carbon alicyclic hydrocarbons which contain one or more double bonds in the ring. The cyclohexadienes are not aromatic, in contrast to BENZOQUINONES which are sometimes called 2,5-cyclohexadiene-1,4-diones.Animal Communication: Communication between animals involving the giving off by one individual of some chemical or physical signal, that, on being received by another, influences its behavior.Monoterpenes: Compounds with a core of 10 carbons generally formed via the mevalonate pathway from the combination of 3,3-dimethylallyl pyrophosphate and isopentenyl pyrophosphate. They are cyclized and oxidized in a variety of ways. Due to the low molecular weight many of them exist in the form of essential oils (OILS, VOLATILE).Industrial Waste: Worthless, damaged, defective, superfluous or effluent material from industrial operations.Spectrometry, X-Ray Emission: The spectrometric analysis of fluorescent X-RAYS, i.e. X-rays emitted after bombarding matter with high energy particles such as PROTONS; ELECTRONS; or higher energy X-rays. Identification of ELEMENTS by this technique is based on the specific type of X-rays that are emitted which are characteristic of the specific elements in the material being analyzed. The characteristic X-rays are distinguished and/or quantified by either wavelength dispersive or energy dispersive methods.Databases, Pharmaceutical: Databases devoted to knowledge about PHARMACEUTICAL PRODUCTS.Hydrogen: The first chemical element in the periodic table. It has the atomic symbol H, atomic number 1, and atomic weight [1.00784; 1.00811]. It exists, under normal conditions, as a colorless, odorless, tasteless, diatomic gas. Hydrogen ions are PROTONS. Besides the common H1 isotope, hydrogen exists as the stable isotope DEUTERIUM and the unstable, radioactive isotope TRITIUM.Plant Leaves: Expanded structures, usually green, of vascular plants, characteristically consisting of a bladelike expansion attached to a stem, and functioning as the principal organ of photosynthesis and transpiration. (American Heritage Dictionary, 2d ed)Molecular Probes: A group of atoms or molecules attached to other molecules or cellular structures and used in studying the properties of these molecules and structures. Radioactive DNA or RNA sequences are used in MOLECULAR GENETICS to detect the presence of a complementary sequence by NUCLEIC ACID HYBRIDIZATION.Volatile Organic Compounds: Organic compounds that have a relatively high VAPOR PRESSURE at room temperature.Alkylation: The covalent bonding of an alkyl group to an organic compound. It can occur by a simple addition reaction or by substitution of another functional group.Peptide Fragments: Partial proteins formed by partial hydrolysis of complete proteins or generated through PROTEIN ENGINEERING techniques.Spectrum Analysis, Raman: Analysis of the intensity of Raman scattering of monochromatic light as a function of frequency of the scattered light.Resins, Plant: Flammable, amorphous, vegetable products of secretion or disintegration, usually formed in special cavities of plants. They are generally insoluble in water and soluble in alcohol, carbon tetrachloride, ether, or volatile oils. They are fusible and have a conchoidal fracture. They are the oxidation or polymerization products of the terpenes, and are mixtures of aromatic acids and esters. Most are soft and sticky, but harden after exposure to cold. (From Grant & Hackh's Chemical Dictionary, 5th ed & Dorland, 28th ed)Dioxins: Chlorinated hydrocarbons containing heteroatoms that are present as contaminants of herbicides. Dioxins are carcinogenic, teratogenic, and mutagenic. They have been banned from use by the FDA.Estrogens, Non-Steroidal: Non-steroidal compounds with estrogenic activity.Benzene DerivativesGraphite: An allotropic form of carbon that is used in pencils, as a lubricant, and in matches and explosives. It is obtained by mining and its dust can cause lung irritation.Particle Size: Relating to the size of solids.Herbicides: Pesticides used to destroy unwanted vegetation, especially various types of weeds, grasses (POACEAE), and woody plants. Some plants develop HERBICIDE RESISTANCE.Terpenes: A class of compounds composed of repeating 5-carbon units of HEMITERPENES.

A processive single-headed motor: kinesin superfamily protein KIF1A. (1/15257)

A single kinesin molecule can move "processively" along a microtubule for more than 1 micrometer before detaching from it. The prevailing explanation for this processive movement is the "walking model," which envisions that each of two motor domains (heads) of the kinesin molecule binds coordinately to the microtubule. This implies that each kinesin molecule must have two heads to "walk" and that a single-headed kinesin could not move processively. Here, a motor-domain construct of KIF1A, a single-headed kinesin superfamily protein, was shown to move processively along the microtubule for more than 1 micrometer. The movement along the microtubules was stochastic and fitted a biased Brownian-movement model.  (+info)

A method for analyzing enzyme kinetics with substrate activation and inhibition and its application to the alpha-chymotrypsin-catalyzed hydrolysis of phenyl acetates. (2/15257)

A general kinetic method was developed to analyze enzyme-catalyzed systems complicated by the presence of activation or inhibition by substrate. The method was applied to the alpha-chymotrypsin [EC 3.4.21.1]-catalyzed hydrolysis of p-chlorophenyl and p-methoxyphenyl acetates. Deacylation rate constants which were not complicated by substrate activation were obtained. The analysis shows that the abnormal substituent dependence of kcat in the steady state hydrolysis is due not to substrate activation but to inappropriateness of the two-step mechanism or the existence of more than one acetyl-enzyme intermediate.  (+info)

Condensation of carbon in radioactive supernova gas. (3/15257)

Chemistry resulting in the formation of large carbon-bearing molecules and dust in the interior of an expanding supernova was explored, and the equations governing their abundances were solved numerically. Carbon dust condenses from initially gaseous carbon and oxygen atoms because energetic electrons produced by radioactivity in the supernova cause dissociation of the carbon monoxide molecules, which would otherwise form and limit the supply of carbon atoms. The resulting free carbon atoms enable carbon dust to grow faster by carbon association than the rate at which the dust can be destroyed by oxidation. The origin of presolar micrometer-sized carbon solids that are found in meteorites is thereby altered.  (+info)

Multiple oligodeoxyribonucleotide syntheseson a reusable solid-phase CPG support via the hydroquinone-O,O'-diacetic acid (Q-Linker) linker arm. (4/15257)

A strategy for oligodeoxyribonucleotide synthesis on a reusable CPG solid-phase support, derivatized with hydroxyl groups instead of amino groups, has been developed. Ester linkages, through a base labile hydroquinone- O, O '-diacetic acid ( Q-Linker ) linker arm, were used to couple the first nucleoside to the hydroxyl groups on the support. This coupling was rapidly accomplished (10 min) using O -benzotriazol-1-yl- N, N, N ', N '-tetramethyluronium hexafluorophosphate (HBTU) and 1-hydroxybenzotriazole as the activating reagents. Oligodeoxyribonucleotide synthesis was performed using existing procedures and reagents, except a more labile capping reagent, such as chloro-acetic anhydride, methoxyacetic anhydride or t-butylphenoxyacetic anhydride, was used instead of acetic anhydride. After each oligodeoxyribonucleotide synthesis, the product was cleaved from the support with ammonium hydroxide (3 min) and deprotected as usual. Residual linker arms or capping groups were removed by treatment with ammonium hydroxide/methylamine reagent and the regenerated support was capable of reuse. Up to six different oligodeoxyribonucleotide syntheses or up to 25 cycles of nucleoside derivatization and cleavage were consecutively performed on the reusable support. This method may provide a significant cost advantage over conventional single-use solid supports currently used for the manufacture of antisense oligodeoxyribonucleotides.  (+info)

Biophysical characterization of a designed TMV coat protein mutant, R46G, that elicits a moderate hypersensitivity response in Nicotiana sylvestris. (5/15257)

The hypersensitivity resistance response directed by the N' gene in Nicotiana sylvestris is elicited by the tobacco mosaic virus (TMV) coat protein R46G, but not by the U1 wild-type TMV coat protein. In this study, the structural and hydrodynamic properties of R46G and wild-type coat proteins were compared for variations that may explain N' gene elicitation. Circular dichroism spectroscopy reveals no significant secondary or tertiary structural differences between the elicitor and nonelicitor coat proteins. Analytical ultracentrifugation studies, however, do show different concentration dependencies of the weight average sedimentation coefficients at 4 degrees C. Viral reconstitution kinetics at 20 degrees C were used to determine viral assembly rates and as an initial assay of the rate of 20S formation, the obligate species for viral reconstitution. These kinetic results reveal a decreased lag time for reconstitution performed with R46G that initially lack the 20S aggregate. However, experiments performed with 20S initially present reveal no detectable differences indicating that the mechanism of viral assembly is similar for the two coat protein species. Therefore, an increased rate of 20S formation from R46G subunits may explain the differences in the viral reconstitution lag times. The inferred increase in the rate of 20S formation is verified by direct measurement of the 20S boundary as a function of time at 20 degrees C using velocity sedimentation analysis. These results are consistent with the interpretation that there may be an altered size distribution and/or lifetime of the small coat protein aggregates in elicitors that allows N. sylvestris to recognize the invading virus.  (+info)

Crystal structure of wild-type human procathepsin K. (6/15257)

Cathepsin K is a lysosomal cysteine protease belonging to the papain superfamily. It has been implicated as a major mediator of osteoclastic bone resorption. Wild-type human procathepsin K has been crystallized in a glycosylated and a deglycosylated form. The latter crystals diffract better, to 3.2 A resolution, and contain four molecules in the asymmetric unit. The structure was solved by molecular replacement and refined to an R-factor of 0.194. The N-terminal fragment of the proregion forms a globular domain while the C-terminal segment is extended and shows substantial flexibility. The proregion interacts with the enzyme along the substrate binding groove and along the proregion binding loop (residues Ser138-Asn156). It binds to the active site in the opposite direction to that of natural substrates. The overall binding mode of the proregion to cathepsin K is similar to that observed in cathepsin L, caricain, and cathepsin B, but there are local differences that likely contribute to the specificity of these proregions for their cognate enzymes. The main observed difference is in the position of the short helix alpha3p (67p-75p), which occupies the S' subsites. As in the other proenzymes, the proregion utilizes the S2 subsite for anchoring by placing a leucine side chain there, according to the specificity of cathepsin K toward its substrate.  (+info)

pKa calculations for class A beta-lactamases: influence of substrate binding. (7/15257)

Beta-Lactamases are responsible for bacterial resistance to beta-lactams and are thus of major clinical importance. However, the identity of the general base involved in their mechanism of action is still unclear. Two candidate residues, Glu166 and Lys73, have been proposed to fulfill this role. Previous studies support the proposal that Glu166 acts during the deacylation, but there is no consensus on the possible role of this residue in the acylation step. Recent experimental data and theoretical considerations indicate that Lys73 is protonated in the free beta-lactamases, showing that this residue is unlikely to act as a proton abstractor. On the other hand, it has been proposed that the pKa of Lys73 would be dramatically reduced upon substrate binding and would thus be able to act as a base. To check this hypothesis, we performed continuum electrostatic calculations for five wild-type and three beta-lactamase mutants to estimate the pKa of Lys73 in the presence of substrates, both in the Henri-Michaelis complex and in the tetrahedral intermediate. In all cases, the pKa of Lys73 was computed to be above 10, showing that it is unlikely to act as a proton abstractor, even when a beta-lactam substrate is bound in the enzyme active site. The pKa of Lys234 is also raised in the tetrahedral intermediate, thus confirming a probable role of this residue in the stabilization of the tetrahedral intermediate. The influence of the beta-lactam carboxylate on the pKa values of the active-site lysines is also discussed.  (+info)

Breaking the low barrier hydrogen bond in a serine protease. (8/15257)

The serine protease subtilisin BPN' is a useful catalyst for peptide synthesis when dissolved in high concentrations of a water-miscible organic co-solvent such as N,N-dimethylformamide (DMF). However, in 50% DMF, the k(cat) for amide hydrolysis is two orders of magnitude lower than in aqueous solution. Surprisingly, the k(cat) for ester hydrolysis is unchanged in 50% DMF. To explain this alteration in activity, the structure of subtilisin 8397+1 was determined in 20, 35, and 50% (v/v) DMF to 1.8 A resolution. In 50% DMF, the imidazole ring of His64, the central residue of the catalytic triad, has rotated approximately 180 degrees around the Cbeta-Cgamma bond. Two new water molecules in the active site stabilize the rotated conformation. This rotation places His64 in an unfavorable geometry to interact with the other members of the catalytic triad, Ser221 and Asp32. NMR experiments confirm that the characteristic resonance due to the low barrier hydrogen bond between the His64 and Asp32 is absent in 50% DMF. These experiments provide a clear structural basis for the change in activity of serine proteases in organic co-solvents.  (+info)

  • To test how early cell-like structures could have formed and acted to compartmentalize RNA molecules even in the absence of lipid-like molecules that make up modern cellular membranes, Strulson and Molden generated simple, non-living model "cells" in the laboratory. (scitechdaily.com)
  • In the brittle brains of medical specialists, the brain has become a chemical bath that can be manipulated by ingesting or injecting the right solid or liquid chemistry. (jeejeebhoy.ca)
  • I would now add: needs to be someone who is willing to learn and adopt the neuroplastic model of the brain, to learn how brain injury affects women worse than men, and how gender inequality affects their social and economic lives as well as taking into account cultural differences. (jeejeebhoy.ca)
  • The Application Gallery features COMSOL Multiphysics ® tutorial and demo app files pertinent to the electrical, structural, acoustics, fluid, heat, and chemical disciplines. (comsol.com)
  • The various chemical and physico-chemical mechanisms that result in extremely low residual OP levels are complex and pH dependent. (ingentaconnect.com)
  • New technologies and new thermo-, bio-, or physico-chemical conversion paths are introduced to handle these complex and non-conventional substrates. (frontiersin.org)
  • In this study, by using a Levenberg--Marquardt (LM) neural network (the fastest of the training algorithms), the -relation between some important thermodynamic and physico-chemical properties of coumarin compounds and their biological activities (tested against Candida albicans ) has been evaluated. (dovepress.com)
  • The EU-funded AMBiCon project ("Automated multi-level modeling of biological systems considering physico-chemical constraints") has been established as a collaborative effort between the University of California, San Diego, USA, and the University of Tuebingen, Germany with the aim to develop and provide computational tools that facilitate such efforts. (europa.eu)
  • One approach involves development of a spatial, multicellular "virtual tissue" model of the liver lobule that combines molecular circuits in individual hepatocytes with cell-cell interactions and blood-mediated transport of toxicants through hepatic sinusoids, to enable quantitative, mechanistic prediction of hepatic dose-response for activation of the aryl hydrocarbon receptor toxicity pathway. (frontiersin.org)
  • EXPLORE-2: The students then model their prediction, rather than do a traditional hypothesis. (teacherspayteachers.com)
  • The chemical percolation devolatilization model (CPD) was extended for the prediction of drying and devolatilization of coal particles in high intensity acoustic fields found in Rijke tube reactors. (scielo.br)
  • The devolatilization model, based on chemical percolation, applied in pulsating regime allowed the dynamic prediction on the yields of CO, CO 2 , CH 4 , H 2 O, other light gases as well as tar which are important on ignition and stabilization of flames. (scielo.br)
  • 1. Development of models for the prediction of 22 environmental related properties: Property models, for the prediction of LD50, fathead minnow, bioconcentration factor etc. for all substances/chemicals constituting a product or being emitted from any process being studied, have been developed using group contribution and atom connectivity index methods previously1-2 by our group. (dtu.dk)
  • The book first discusses the nature of scientific inquiry using models and simulations, and then describes the nature of cellular automata models. (waterstones.com)
  • Thus, along with a rapid increase in CVD reactor flow simulations, there is also an increasing interest in modeling the transport of particles inside these reactors. (nist.gov)
  • Molecular modeling and simulations can fill this gap by providing important hints on the structural determinants of odorant and tastant recognition, as well as on the endogenous compounds detected by chemosensory receptors outside the nose and the tongue. (fz-juelich.de)
  • This plethora of data can now be organized into a coherent model that precisely describes the structure of cells and enables computer simulations and analysis of the systems. (europa.eu)
  • To predict the effects of turbulence on the dispersal of chemical particles, Bhaganagar's team ran computer simulations on the Stampede2 supercomputer at the Texas Advanced Computing Center (TACC), the largest system at any U.S. university. (utsa.edu)
  • In this study, several annual simulations by multiple chemical transport models for the entire continental U.S. domain are evaluated against available measurement data for depositions and ambient concentrations of sulfur oxides and reactive nitrogen species. (mdpi.com)
  • We discuss obtaining the composition in the reactor via a time-dependent study, adding thermodynamic and transport properties, obtaining the temperature profile in the reactor by solving the model equations under nonisothermal conditions, and using the perfectly mixed space-independent model to build a space-dependent model. (comsol.com)
  • This book is an introduction to the quantitative treatment of differential equations that arise from modeling physical phenomena in the area of chemical engineering. (e-booksdirectory.com)
  • The model was produced by combining seven differential equations using the principles of chaos mathematics. (sciencephoto.com)
  • The compositional physical model is governed by a system of non-linear partial differential equations composed of Darcy's and mass conservation equations. (rug.nl)
  • MPBPWIN™: Melting point, boiling point, and vapor pressure of organic chemicals are estimated using a combination of techniques. (epa.gov)
  • For the moment I'm looking to the NRTL and UNIQUAC models, coupled with Nothnaghel or Hayden-O'Connell (this coupling for association in the vapor phase). (eng-tips.com)
  • If this is of any use to you, there is some discussion on the modelling for dimerisation in the vapor phase in Perry Chem Engg Handbook, 7th edn on page 13-20 (section on Distillation) - see also equation 13-5 to 13-9 for extracting liquid phase activity coeff with the dimerisation constant correction. (eng-tips.com)
  • But it is a nitrogen-based model, and oxygen depends on the amount of nitrogen available. (myroms.org)
  • Due to environmental concerns (NO x emissions), predictions for nitrogen containing species in coal devolatilization is of major importance and, therefore, some attempts have been made recently to enhance the applicability of the devolatilization models based on chemical structure where release of nitrogen compounds is taken into account. (scielo.br)
  • Chemical bonding models are theoretical models used to explain atomic bonding structure, molecular geometry, properties, and reactivity of physical matter. (wikipedia.org)
  • In order to establish a suitable physical model for the process, a range of different theoretical studies have addressed the nature and energies of the interfacial states, the energetic profile close to the heterojunction and the dynamics of excited state transitions. (rsc.org)
  • It then gives detailed descriptions, with examples and exercises, of how cellular automata models can be used in the study of a wide variety chemical, physical, and biochemical phenomena. (waterstones.com)
  • The EPI (Estimation Programs Interface) Suite™ is a Windows®-based suite of physical/chemical property and environmental fate estimation programs developed by EPA's and Syracuse Research Corp. (SRC). (epa.gov)
  • EPI Suite™ provides users with estimates of physical/chemical and environmental fate properties. (epa.gov)
  • A set of already reported antifungal bioactive coumarin and some well-known physical descriptors have been selected and using LM training algorithm the best architecture of neural model has been designed for forecasting the new bioactive compounds. (dovepress.com)
  • ENGAGE: I first play the Diet Coke and Mentos Mythbusters video and front load the question, "Do you think it's a chemical change, physical change or both? (teacherspayteachers.com)
  • EXPLORE-1: After the Mythbusters clip we discuss the question more and then read the 3 paragraphs under "Explore-1" and the students learn it is only a physical change and not a chemical change. (teacherspayteachers.com)
  • This suite of examples illustrate the modeling of selective NO reduction, that occurs as flue gases pass through the channels of a monolithic reactor in the exhaust system of a motored vehicle. (comsol.com)
  • This example illustrates the modeling of such a CVD reactor where triethyl-gallium first decomposes, and the reaction products along with arsine (AsH3) adsorb and react on a substrate to form GaAs layers. (comsol.com)
  • The results of this study showed that a choice of a hydrodynamic model for the fluidized bed polyethylene reactor has a minor effect on the dynamic response and the grade transition of the polyethylene production process and a simple hydrodynamic sub-model can be used for the proper dynamic modeling and control of the process. (degruyter.com)
  • Here, we discuss analyzing the fine chemical production process in a plate reactor using chemical modeling. (comsol.se)
  • A key element of the proposed approach is the use of computational systems biology models as a tool to generate hypotheses about cellular level dose-response based on existing data sets, and to identify data and knowledge gaps that can help guide the design of in vitro assays, focused animal studies, and improved in vitro - in vivo extrapolation (IVIVE) methods. (frontiersin.org)
  • As a result, progress has been achieved on multiple crucial cornerstones as the following numbers outline: 17 articles were published in reputable scientific journals and two within a Springer encyclopedia on systems biology, two new modeling standards were released for the file format SBML (Systems Biology Markup Language), 19 software releases were developed, including new software and improved versions of existing tools. (europa.eu)
  • 2000). In practice, engineering calculations frequently use an empirical precipitation model (WEF 1998). (ingentaconnect.com)
  • The Meteorological Synthesizing Centre-West (MSC-W) of the European Monitoring and Evaluation Programme (EMEP) has been performing model calculations in support of the Convention on Long Range Transboundary Air Pollution (CLRTAP) for more than 30 years. (diva-portal.org)
  • The output of the calculations must be translated into language or formalism to point out their chemical relevance. (cyi.ac.cy)
  • For both kinds of models, we estimate kinetic rate parameters for the available data using statistical techniques such as maximum likelihood estimation, Bayesian inference, and Monte Carlo methods . (aiche.org)
  • Duever, T. A. and Reilly, P. M. (1990), Estimation of parameters in monte carlo modelling. (wiley.com)
  • Process modeling integrated with optimization tools assist in the systematic analysis of supply chain, process optimization, technological alternatives, and product portfolios ( RENESENG, 2018 ). (frontiersin.org)
  • The purpose of this book is to convey to undergraduate students an understanding of those areas of process control that all chemical engineers need to know. (abebooks.co.uk)
  • It presents a wealth of new results in the development of modeling theories and methods, advancing diverse areas of applications and promoting interdisciplinary interactions between mathematicians, scientists, engineers and representatives from other disciplines. (crcpress.com)
  • The study's computer model, developed by environmental engineers at the Technical University of Denmark and North Carolina State University, could help policymakers and waste management officials determine what to do with these harmful materials if another terrorist attack occurs. (phys.org)
  • How Much do Chemical Engineers Make? (chemicalprocessing.com)
  • This quantitative data allows us to build chemical kinetic models and estimate the kinetic rate parameters involved. (aiche.org)
  • The challenge would be to translate experimental data into property and process parameters compatible with models used by commercial software. (frontiersin.org)
  • Within the framework of this model a dependence of the polishing rate on the loading parameters was derived. (scientific.net)
  • Some of the parameters used in the model, such as the levels of various immune cells in the human body, were already known, whereas others, such as the infection rate of target cells, were estimated from published experimental data from COVID-19-infected hamsters. (acs.org)
  • As for modelling the impact response, a series of unconfined rate stick data are used to construct the size effect curve which represents the relationship between detonation velocity and inverse radius of the sample. (witpress.com)
  • The assimilation results reveal that inverse modelling of optical observations significantly improves the background estimate. (diva-portal.org)
  • Degrees of freedom expand as the cases address limited options for surrogate models, gradually incorporating additional options and, apparently, better regression results. (frontiersin.org)
  • The results indicate that burial in a landfill will not result in a massive release of toxic chemicals," says Morton A. Barlaz, Ph.D., the study's corresponding author. (phys.org)
  • aims to bring together leading academic scientists, researchers and research scholars to exchange and share their experiences and research results on all aspects of Chemical Process Modeling, Design and Engineering Applications. (waset.org)
  • Also, high quality research contributions describing original and unpublished results of conceptual, constructive, empirical, experimental, or theoretical work in all areas of Chemical Process Modeling, Design and Engineering Applications are cordially invited for presentation at the conference. (waset.org)
  • Furthermore, there was a good match between experimental and modeling results, with the modeling estimates almost coinciding with experimental data. (mdpi.com)
  • For validation of the modelled results, a cook-off test and a pressure chamber test are used to compare the predicted chemical response of the aluminized RDX that is either thermally or mechanically loaded. (witpress.com)
  • First introduced with the Model 385 flush tip pressure transmitter, this technology reportedly results in a very stable unit with the high performance and data integrity needed for measuring high viscosity, crystallizing and corrosive media used in acidizing, blending, cementing and fracturing applications. (chemicalprocessing.com)
  • The model performance results vary by evaluation time-scale and geographical region. (mdpi.com)
  • Optical properties are computed from the reference results and are assimilated into the perturbed model. (diva-portal.org)
  • From thermodynamic comparisons of our atomic models, we deduced that all surfaces could be greatly stabilized with the presence of the metal halides. (aps.org)
  • Despite the diverse application areas, the goal of the program is to support the development of new theoretical and computational methodologies that are broadly applicable to a range of challenging chemical problems. (nsf.gov)
  • Modeling packed beds, monolithic reactors, and other catalytic heterogeneous reactors is substantially simplified with the *Reacting Flow in Porous Media* multiphysics interface. (comsol.com)
  • This example treats the modeling of electroosmotic flow in porous media. (comsol.com)
  • A new two-dimensional surfactant flooding simulator for a three-component (water, petroleum, chemical), two-phase (aqueous, oleous) system in porous media is developed and analyzed. (rug.nl)
  • He is permanent member of the "EFCE Working Party - Computer Aided Process Engineering" since 1969 and editorial advisory board of "Computers & Chemical Engineering" since 1987. (wiley.com)
  • This book is part of a set of books which offers advanced students successive characterization tool phases, the study of all types of phase (liquid, gas and solid, pure or multi-component), process engineering, chemical and electrochemical equilibria, and the properties of surfaces and phases of small sizes. (wiley.com)
  • LONDON--( BUSINESS WIRE )--Process Systems Enterprise (PSE), the Advanced Process Modelling company, today announced that it has signed a long-term agreement with SCG, one of the largest integrated petrochemical companies in South East Asia, to standardise on PSE's gPROMS ® modelling technology for digital design and operations. (businesswire.com)
  • SCG applies advanced process models within digital design initiatives to explore the process decision space rapidly and effectively, in order to reduce uncertainty and make better, faster and safer design and operating decisions. (businesswire.com)
  • Dr Suracha Udomsak, SCG's Emerging Business Director and R&D Director, says, "at SCG Chemicals, advanced process modelling (APM) is a key element in our Digital Manufacturing platform. (businesswire.com)
  • The first case study has fixed options for the property and process models, while the second one has them as a degree of freedom. (frontiersin.org)
  • A model of the CMP process was developed. (scientific.net)
  • Chemical-mechanical polishing: process manufacturability, Solid. (scientific.net)
  • Models of the process. (scientific.net)
  • K. Smehalin, D. Fertig, Microscale dishing effect in a chemical mechanical planarization process for trench isolation, Journal of Electrochemical Society. (scientific.net)
  • J. Warnock, A two-dimensional process model for chemimechanical polish planarization, J. Electrochem. (scientific.net)
  • The first part of the book discusses the general components of the modeling process and highlights the potential of modeling in the production of nanofibers. (crcpress.com)
  • These chapters discuss the general components of the modeling process and the evolutionary nature of successful model building in the electrospinning process. (crcpress.com)
  • In this study, the influence of hydrodynamic models on dynamics of the fluidized bed polyethylene production process has been investigated via modeling. (degruyter.com)
  • ICCPMDEA 2021 has teamed up with the Special Journal Issue on Chemical Process Modeling, Design and Engineering Applications . (waset.org)
  • This structure shows the chemical and functional group compositions consisting of aromatic and hydroaromatic clusters linked by aliphatic bridges whose devolatilization process can be described dynamically in nine steps. (scielo.br)
  • Prashant Dogra, Zhihui Wang and colleagues wanted to improve upon the existing models to simulate the whole-body dynamics of SARS-CoV-2 infection. (acs.org)
  • When the researchers used the model to simulate different conditions, they found that innate immunity played a larger role in controlling viral load than adaptive immunity, and that it was important to begin antiviral or interferon therapy as soon as possible after the onset of symptoms. (acs.org)
  • A case study illustrating modeling of a fictitious terrorist attack will be conducted, using a combination of the models AERMOD and FDS to simulate dispersion through both the atmosphere and within the building. (aiche.org)
  • In addition, most chemical warfare agents are rapidly transformed into less toxic forms when they come into contact with water in the landfill. (phys.org)
  • Two-thirds of high-street garments tested in a study by Greenpeace contained potentially harmful chemicals, the group said Tuesday, highlighting the findings with a "toxic" fashion show in Beijing. (phys.org)
  • Chemicals, whether toxic agents like sarin gas or exhaust from vehicles, travel differently from other particulates in the atmosphere. (utsa.edu)
  • In vitro Cell Culture Model for Toxic Inhaled Chemical Testing. (ndriresource.org)
  • 2. Comparison of predicted values of the environment-related properties with their values in REACH databases by the EChA (European Chemical Agency): For the purpose of identification of the substances/ mixtures which are toxic and hence need to be substituted, the databases prepared by the EChA will be compared with the values predicted using the models. (dtu.dk)
  • The chemical response of energetic materials is analysed in terms of 1) the thermal decomposition under thermal stimulus and 2) the reactive flow upon the mechanical impact, both of which give rise to an exothermic thermal runaway or an explosion. (witpress.com)
  • Therefore, testing a large number of chemical mutagens, both drug candidates in the discovery pipeline and environmental pollutants, can be expensive in terms of economic resources, testing facilities, and time. (eurekalert.org)
  • Moving Seismic Tomography Beyond Fast and Slow to Thermo- Chemical/Mineralogical Modeling Shear and compressional velocity maps from the layer extending 200 km above the core-mantle boundary from the seismic tomography models HMSL-S and HMSL-P (Houser et al. (iris.edu)
  • Thus, global seismic tomography is moving beyond slow and fast to a thermo-chemical understanding of the mantle in order to address Grand Challenge #9 "How do temperature and composition variations control mantle and core convection? (iris.edu)
  • Modeling Chemical Systems using Cellular Automata provides a practical introduction to an exciting modeling paradigm for complex systems. (waterstones.com)
  • Researchers at Penn State University have developed a chemical model that mimics a possible step in the formation of cellular life on Earth four-billion years ago. (scitechdaily.com)
  • To test how early cell-like structures could have formed and acted to compartmentalize RNA molecules even in the absence of lipid-like molecules that make up modern cellular membranes, Strulson and Molden generated simple, non-living model "cells" in the laboratory. (scitechdaily.com)