• Some modeling analyses suggest 5 separate events are required in colon cancer. (medscape.com)
  • However, in order to achieve better efficiency this heuristic algorithm of molecular recognition has to be combined to several other procedures: molecular hydropathy analyses, secondary structure prediction methods and protein database search. (srce.hr)
  • Molecular modelling analyses of the metabolism of clofarabine. (scialert.net)
  • To achieve these goals, the consensus principal component analysis (CPCA) technique and distance measurements were used to explore available crystal structures, newly built homology models, and repeated molecular dynamics simulations. (aspetjournals.org)
  • The application of molecular dynamics simulations to highly flexible proteins such as cytochromes P450 is also explored and the information is extracted by the CPCA. (aspetjournals.org)
  • MD, molecular dynamics. (aspetjournals.org)
  • Molecular dynamics study of lipid bilayers modeling outer and inner leaflets of plasma membranes of mouse hepatocytes. (aip.org)
  • The differences in physical properties between the outer and inner leaflets of mouse hepatocyte cell membrane models were investigated by performing 1.2 μ s-long all-atomistic molecular dynamics calculations under physiological temperature and pressure conditions (310.15 K and 1 atm). (aip.org)
  • We do research into two complementary approaches: First, algorithms to infer interpretable and physically consistent mathematical models that are sufficient to describe observed dynamics. (mpi-cbg.de)
  • The term, "molecular model" refer to systems that contain one or more explicit atoms (although solvent atoms may be represented implicitly) and where nuclear structure is neglected. (wikipedia.org)
  • John Dalton represented compounds as aggregations of circular atoms, and although Johann Josef Loschmidt did not create physical models, his diagrams based on circles are two-dimensional analogues of later models. (wikipedia.org)
  • The concept of the chemical bond as a direct link between atoms can be modelled by linking balls (atoms) with sticks/rods (bonds). (wikipedia.org)
  • The embedded magnets in the atoms reflect the correct positive or negative charges to give students hands-on experience in molecular attraction or repulsion. (flinnsci.com)
  • The Molecular Model allowed students to visualize the bonds between differing atoms. (northwestern.edu)
  • The Unit molecular system features large (44mm diameter) spheres in seven colours to represent different atoms and 25mm diameter white spheres representing hydrogen atoms joined by a versatile peg system. (cochranes.co.uk)
  • Available as a large demonstration set, with either metal or plastic bonds or packs of individual atoms, pegs, accessories and rigid and flexible bonds for making custom molecular models. (cochranes.co.uk)
  • This work had two separate aims: to evaluate different modeling techniques and to make a detailed structural characterization of CYP2C9. (aspetjournals.org)
  • Molecular cytogenetic profiling of canine HS in these breeds would serve to reveal recurrent DNA copy number aberrations (CNAs) that are breed and/or tumor associated, as well as defining those shared with human HS. (biomedcentral.com)
  • Genetic testing encompasses a broad range of laboratory tests performed to analyze DNA, RNA, chromosomes, proteins, and certain metabolites using biochemical, cytogenetic, or molecular methods or a combination of these methods. (cdc.gov)
  • Presenter Petr Šulc, Arizona State University Petr Šulc's research focuses on application of computational modeling and statistical physics approaches to complex systems. (foresight.org)
  • In particular, his group uses computational models to study problems in biology, and bio-inspired nanotechnology systems. (foresight.org)
  • The first ball-and-peg models to help students visualize molecules in 3D was conceptualized by Professor Charles Hurd . (northwestern.edu)
  • Specifically, techniques such as domain identification, homology modeling, in silico drug screening, and pharmacophore identification allow us to develop a greater understanding of the potential roles of these proteins in signal transduction and gene expression. (mdpi.com)
  • Tapping into both AlphaFold and RoseTTAFold, they tweaked the programs to predict which proteins are likely to tag-team and sketched up the resulting complexes into a 3D models. (singularityhub.com)
  • The CPCA was based on molecular interaction fields focused on the active site regions of the proteins and include detailed amino acid analysis. (aspetjournals.org)
  • Cross homology models of CYP2C9 and CYP2C5, using their respective crystal structures as templates, indicated that such models were more similar to their templates than to their target proteins. (aspetjournals.org)
  • A molecular model is a physical model of an atomistic system that represents molecules and their processes. (wikipedia.org)
  • However, most molecules require holes at other angles and specialist companies manufacture kits and bespoke models. (wikipedia.org)
  • The model of ICAM-1 and LFA-1 molecular interaction was used to test the application of the Molecular Recognition Theory for the identification of several discontinuous binding regions, i.e. ligand-receptor sites, within large antigenic molecules. (srce.hr)
  • Molecular Recognition Theory is an applicable heuristic algorithm for identification of possibly interacting amino acid pairs in short linear epitope/paratope sites within larger molecules. (srce.hr)
  • Our simulations help unravel the molecular mechanisms of tissue formation across scales, from molecules to organism. (mpi-cbg.de)
  • The breed associated clinical features and DNA copy number aberrations exhibited by canine HS offer a valuable model for the human counterpart, providing additional evidence towards elucidation of the pathophysiological and genetic mechanisms associated with histiocytic malignancies. (biomedcentral.com)
  • If the simulated mechanisms are sufficient to bring about the experimentally observed behavior, we can further leverage the power of experimental data to predict minimal necessary models. (mpi-cbg.de)
  • In addition to predictive simulations and data-driven models, reverse-engineering the molecular mechanisms of tissue formation also requires direct comparison with microscopy images and a healthy portion of biological and biophysical intuition in order to come up with novel hypotheses. (mpi-cbg.de)
  • The creation of mathematical models of molecular properties and behavior is referred to as molecular modeling, and their graphical depiction is referred to as molecular graphics. (wikipedia.org)
  • Molecular pathways of pulmonary inflammation following aspiration and inhalation of stainless steel welding fume in mice. (cdc.gov)
  • The recognition of cancer as a heterogeneous disease, coupled with technological advances in molecular/genomic profiling of tumors, provides epidemiologists with the opportunity to integrate tissue profiling in etiologic studies to study the carcinogenesis process, and pinpoint specific factors associated with risk for developing specific molecular or genomic cancer subtypes. (cancer.gov)
  • Biomolecular simulations Research in the Chong lab involves the development and application of molecular simulation approaches to model a variety of biophysical processes. (foresight.org)
  • In addition, we work on Lagrangian methods for simulations on moving and deforming geometries , on solving vector- and tensor-valued equation models of active matter on dynamic 3D surfaces, and on increasing the numerical accuracy of simulations using a novel approach to polynomial interpolation problems. (mpi-cbg.de)
  • It also allows us to merge data-driven and model-driven approaches, e.g., using machine learning surrogates to accelerate numerical simulations or to use numerical theory to constrain the training of machine-learning methods for guaranteed consistency. (mpi-cbg.de)
  • There is a very wide range of approaches to physical modeling, including ball-and-stick models available for purchase commercially, to molecular models created using 3D printers. (wikipedia.org)
  • We focus on approaches that combine principled knowledge of numerical algorithms with modern machine learning models. (mpi-cbg.de)
  • Molecular modeling of the Jak3 kinase domains and structural basis for severe combined immunodeficiency. (medlineplus.gov)
  • The symmetrical arrangement of closely packed spheres informed theories of molecular structure in the late 1800s, and many theories of crystallography and solid state inorganic structure used collections of equal and unequal spheres to simulate packing and predict structure. (wikipedia.org)
  • Symmetrical comparative modeling on fibrillar template is run through the RosettaCM protocol of Rosetta. (lu.se)
  • p21 and other tumor suppressor genes' inactivation are therefore most likely involved in the first steps of the cancer model, with later stages possibly involving protooncogene activation and inflammation. (medscape.com)
  • These findings indicate that certain prostate cancer cells are dependent on MUC1-C for growth and survival and that directly targeting MUC1-C results in their death in vitro and in tumor models. (aacrjournals.org)
  • The course covers theoretical models for the structure and reactions of atomic nuclear, as well as experiments in nuclear physics and their scientific applications. (lu.se)
  • 2008). 'Modelling of ICAM-1 and LFA-1 Interaction Using Molecular Recognition Theory', Croatica Chemica Acta , 81(2), str. (srce.hr)
  • Štambuk N, Konjevoda P, Vikić-Topić D, Pokrić B. Modelling of ICAM-1 and LFA-1 Interaction Using Molecular Recognition Theory. (srce.hr)
  • By comparing simulation and experimental results, we validated our models and obtained insights into the mAbs' self-interaction properties, highlighting the role of both ion binding and charged patches on the mAb surfaces. (lu.se)
  • Our models provide useful information about mAbs' self-interaction properties and can assist the screening of conditions driving to colloidal stability. (lu.se)
  • If distinct conformers and glycotypes of PrP d are responsible for diversity of prion strains, then they would be expected to be able to impose these molecular characteristics onto PrP C of the same amino acid sequence (when transmitted or replicating within a species) and onto PrP C of a different primary sequence (when transmitted between species). (cdc.gov)
  • We have previously reported that the molecular characteristics, electrophoretic mobility, and glycoform ratio of the PrP res associated with the vCJD PrP d conformer were faithfully reproduced by PMCA ( 10 ). (cdc.gov)
  • The multihit model postulates that several unique genetic mutations combine to cause cancer. (medscape.com)
  • We use molecular epidemiology to examine the relationship of genetic and environmental risk factors to cancer etiology. (cancer.gov)
  • DCEG investigators are also undertaking foundational research to identify novel molecular and genomic signatures in tumors linked to germline genetic variants and certain environmental exposures. (cancer.gov)
  • Laboratories that perform molecular genetic testing are subject to the general CLIA quality systems requirements for nonwaived testing and the CLIA personnel requirements for tests of high complexity. (cdc.gov)
  • Although many laboratories that perform molecular genetic testing comply with applicable regulatory requirements and adhere to professional practice guidelines,specific guidelines for quality assurance are needed to ensure the quality of test performance. (cdc.gov)
  • To enhance the oversight of genetic testing under the CLIA framework,CDC and the Centers for Medicare & Medicaid Services (CMS) have taken practical steps to address the quality management concerns in molecular genetic testing,including working with the Clinical Laboratory Improvement Advisory Committee (CLIAC). (cdc.gov)
  • This report provides CLIAC recommendations for good laboratory practices for ensuring the quality of molecular genetic testing for heritable diseases and conditions. (cdc.gov)
  • The recommended practices address the total testing process (including the preanalytic,analytic,and postanalytic phases),laboratory responsibilities regarding authorized persons,confidentiality of patient information,personnel competency,considerations before introducing molecular genetic testing or offering new molecular genetic tests,and the quality management system approach to molecular genetic testing. (cdc.gov)
  • These recommendations are intended for laboratories that perform molecular genetic testing for heritable diseases and conditions and for medical and public health professionals who evaluate laboratory practices and policies to improve the quality of molecular genetic laboratory services. (cdc.gov)
  • This report also is intended to be a resource for users of laboratory services to aid in their use of molecular genetic tests and test results in health assessment and care. (cdc.gov)
  • Since that time, advances in scientific research and technology have led to a substantial increase both in the health conditions for which genetic defects or variations can be detected with molecular methods and in the spectrum of the molecular testing methods ( 1 ). (cdc.gov)
  • As the number of molecular genetic tests performed for patient testing has steadily increased, so has the number of laboratories that perform molecular genetic testing for heritable diseases and conditions ( 2,3 ). (cdc.gov)
  • With increasing use in clinical and public health practices, molecular genetic testing affects persons and their families in every life stage by contributing to disease diagnosis, prediction of future disease risk, optimization of treatment, prevention of adverse drug response, and health assessment and management. (cdc.gov)
  • By comparing simulation and experimental results, we validated our models and obtained insights. (lu.se)
  • In support of this theory, the agent responsible for the TSE of cattle, called bovine spongiform encephalopathy (BSE), the accepted cause of variant Creutzfeldt-Jakob disease (vCJD) in humans ( 4 ), has been shown to be transmissible to at least 7 species ( 1 ), resulting in propagation of PrP d that retains the characteristic molecular signature of the original BSE prion strain ( 5 - 7 ). (cdc.gov)
  • After the development of X-ray crystallography as a tool for determining crystal structures, many laboratories built models based on spheres. (wikipedia.org)
  • Molecular models help students investigate differences between molecular adhesion, cohesion and capillary actions and enable students to demonstrate surface tension, evaporation, condensation and solubility. (flinnsci.com)
  • However, because of the experimental difficulty in measuring the membrane properties for each leaflet separately, the differences are not well understood at a molecular level. (aip.org)
  • In collaboration with experimental groups, we address these questions on the molecular, cellular, and organ levels with applications in personalized medicine and therapy. (mpi-cbg.de)
  • not unique for the embryonic system but are shared by other ogenesis regulation must consider different scales of multi-cellular modeling areas. (lu.se)
  • Relating in vitro to in vivo exposures with physiologically based tissue dosimetry and tissue response models. (cdc.gov)
  • The P450 3A4 model resembles P450 BM-3 the most, but the B' helix is similar to that of P450eryF, which leads to an enlarged active site when compared with P450 BM-3, P450cam, and P450terp. (nih.gov)
  • Current thinking favors a seeded polymerization model for the conversion of PrP C into PrP d , which has led to the development of several cell-free in vitro conversion model systems ( 8 ). (cdc.gov)
  • The results from docking of progesterone and erythromycin into the enzyme model make it possible to pinpoint residues which may be important for 3A4 function and to target them for site-directed mutagenesis. (nih.gov)
  • The electronic structure is often also omitted unless it is necessary in illustrating the function of the molecule being modeled. (wikipedia.org)
  • The coordinates of the model were then calculated using a consensus strategy, and the final structure was optimized in the presence of water. (nih.gov)
  • The discovery of the structure of DNA by Francis Crick and James Watson in the early 1950s ushered in a new era in molecular biologic science. (medscape.com)
  • We found that compared to the outer leaflet model, the inner leaflet model had a very bulky and soft structure in the lateral direction. (aip.org)
  • Molecular modeling is the technique to determine the overall structure of an unknown molecule, be it a small one or a macromolecule. (bvsalud.org)
  • Molecular aspects of monooxygenases and bioactivation of toxic compounds. (cdc.gov)
  • Advantages and drawbacks are presented for the different modeling techniques. (aspetjournals.org)
  • Molecular Modeling Techniques and In-Silico Drug Discovery. (bvsalud.org)
  • In this chapter, an overview of the protocol associated with molecular modeling techniques will be discussed. (bvsalud.org)
  • With the development of plastic or polystyrene balls it is now easy to create such models. (wikipedia.org)
  • A reasonable model is based on colon cancer development. (medscape.com)
  • Although the exact process has not been elucidated, the sum of these mutations is believed to lead to cancer development in this model. (medscape.com)
  • The Committee agreed that, despite the considerable progress that had been made in investigating variola virus, significant components of this research, most notably the refinement and use of an animal model developed in 2001 and the development of antiviral drugs, were unlikely to be completed by the end of 2002. (who.int)
  • Learn about DCEG absolute risk models for breast cancer, colon cancer, and melanoma. (cancer.gov)
  • Presenter Stephane Redon, NANO-D Stephane Redon is the former head of the NANO-D research group at the INRIA Grenoble - Rhone-Alpes Research Center, that he started in January 2008 and led until October 2018, when he left to start OneAngstrom, a spin-off of Inria that commercializes the SAMSON open platform for molecular modeling. (foresight.org)
  • Further, during extensive discussion about the potential availability of an animal model, additional research was identified that would necessitate access to live variola virus stocks after the expected 2002 destruction date. (who.int)
  • This is a dynamic process since the crystal structures are improving with time and, therefore, the answers to the models are also changing accordingly. (aspetjournals.org)
  • The calculated electron density profiles along the bilayer normal for each model bilayer system captured well the asymmetric feature of the experimental electron density profile across actual cell plasma membranes, indicating that our procedure of modeling the outer and inner leaflets of the cell plasma membranes was satisfactory. (aip.org)
  • Build large-scale models the whole class can see: this versatile system is perfect for front-of-class demonstrations and lectures. (cochranes.co.uk)
  • DCEG investigators in the Biostatistics Branch have developed models (such as the Gail model) for projecting the individualized absolute risk of certain types of cancer. (cancer.gov)
  • Molecular modelling analysis of the antioxidant activity of probucol. (scialert.net)
  • Molecular modelling analysis of the metabolism of maraviroc. (scialert.net)
  • The construction of physical models is often a creative act, and many bespoke examples have been carefully created in the workshops of science departments. (wikipedia.org)
  • Molecular models help students investigate adhesion, cohesion and capillary actions. (flinnsci.com)