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*  History of cancer chemotherapy
They first set up an animal model-they established lymphomas in mice and demonstrated they could treat them with mustard agents ... The beginnings of the modern era of cancer chemotherapy can be traced directly to the German introduction of chemical warfare ... These concerns led to the discovery of nitrogen mustard, a chemical warfare agent, as an effective treatment for cancer. Two ... As predicted by studies in animal models, drugs were most effective when used in patients with tumours of smaller volume. ...
*  Chemical process modeling
... is a computer modeling technique used in chemical engineering process design. It typically involves ... Chemical process modeling requires a knowledge of the properties of the chemicals involved in the simulation, as well as the ... PottersWheel --> Parameter calibration in chemical reaction network models "Chemical process simulation : Processium, process ... Comprehensive directory of topics in plant simulation, process modeling and chemical engineering. --> by Kimmo Klemola, Dr. ...
*  Chemical bonding model
Chemical bonding models are theoretical models used to explain atomic bonding structure, molecular geometry, properties, and ... Frenking, G.; Krapp, A. (2007). "Unicorns in the world of chemical bonding models". J. Comput. Chem. 28: 15-24. doi:10.1002/jcc ... Modern computational chemistry applies components of bonding models to simulate various chemical phenomenon associated with ... Building on this article, Pauling's 1939 textbook: On the Nature of the Chemical Bond would become what some have called the ...
*  Chemical reaction model
... model is an extension of the eddy dissipation model to include detailed chemical mechanism in turbulent flows. The EDC model ... Laminar finite rate model Eddy dissipation model Eddy dissipation concept The laminar finite rate model computes the chemical ... In this model, the chemical reaction is governed by large eddy mixing time scale. Combustion initiates whenever there is ... Chemical reaction models transform physical knowledge into a mathematical formulation so that knowledge can be utilized in ...
*  Chemical transport model
A chemical transport model (CTM) is a type of computer numerical model which typically simulates atmospheric chemistry and may ... models, depending on whether the CTM in question focuses on (Eulerian) "boxes" through which fluxes, and in which chemical ... While related general circulation models (GCMs) focus on simulating overall atmospheric dynamics (e.g. fluid and heat flows), a ... chemical production/loss, and deposition. That being said, the tendency, especially as the cost of computing declines over time ...
*  Transport Chemical Aerosol Model
The Transport Chemical Aerosol Model (TCAM) is a multiphase three-dimensional eulerian grid model designed for modelling ... Atmospheric dispersion modeling Atmospheric Studies Group List of atmospheric dispersion models CARNEVALE C, DECANINI E, VOLTA ... Information about TCAM features, numerical schemes and applications can be found at the EEA Model Documentation System (MDS) ... TCAM is developed by the ESMA (Environmental Systems Modeling and Assessment) group of University of Brescia. ...
*  Bohr model of the chemical bond
In addition to the model of the atom, Niels Bohr also proposed a model of the chemical bond. He propose this model first in the ... The Bohr model of the chemical bond took into account the Coulomb repulsion - the electrons in the ring are at the maximum ... The Bohr model of the chemical bond could not explain the properties of the molecules. Attempts to improve it have been ... In contrast to the Bohr model of chemical bonding, it turned out that the electron cloud mainly concentrates on the line ...
*  Journal of Chemical Information and Modeling
The Journal of Chemical Information and Modeling is a peer-reviewed scientific journal published by the American Chemical ... The journal covers the fields of chemical informatics and molecular modeling. The editor-in-chief is Kenneth M. Merz Jr. ( ... "Journal of Chemical Information and Modeling". NLM Catalog. National Center for Biotechnology Information. Retrieved 2014-09-18 ... It was established in 1961 as the Journal of Chemical Documentation, renamed in 1975 to Journal of Chemical Information and ...
*  Cellular automaton
Kier, Lemont B.; Seybold, Paul G.; Cheng, Chao-Kun (2005). Modeling Chemical Systems using Cellular Automata. Springer. ISBN ... and although it did describe a few specific physical models based on cellular automata, it also provided models based on ... However their model is not a cellular automaton because the medium in which signals propagate is continuous, and wave fronts ... This model satisfies universality (it is equivalent to a Turing Machine) and perfect reversibility (a desideratum if one wants ...
*  Coupled map lattice
Kapral used CMLs for modeling chemical spatial phenomena. Kuznetsov sought to apply CMLs to electrical circuitry by developing ... "A neural network model." Chaos 2, Num3(1992): 377. Ho, Ming-Ching. Hung, Yao-Chen. Jiang, I-Min. "Phase synchronization in ... By applying the Kaneko 1983 model to the logistic f ( x n ) = 1 − a x 2 {\displaystyle {f(x_{n})}=1-ax^{2}} map, several of the ... The most examined CML model was introduced by Kaneko in 1983 where the recurrence equation is as follows: u s t + 1 = ( 1 − ε ...
*  Drug design
Gramatica P (2011). "Chapter 17: Modeling Chemicals in the Environment". In Gramatica P, Livingstone DJ, Davis AM. Drug Design ... Liu J, Wang R (23 March 2015). "Classification of Current Scoring Functions". Journal of Chemical Information and Modeling. 55 ... In other words, a model of the biological target may be built based on the knowledge of what binds to it, and this model in ... Drug design frequently but not necessarily relies on computer modeling techniques. This type of modeling is sometimes referred ...
*  Vinylcyclohexene dioxide
... a model chemical for ovotoxicity". Systems Biology in Reproductive Medicine. 58 (1): 57-62. doi:10.3109/19396368.2011.648820. ... a mechanistic model". Toxicologic Pathology. 29 (1): 91-99. ISSN 0192-6233. PMID 11215690. Hoyer PB1, Devine PJ, Hu X, Thompson ... KE, Sipes IG (Jan-Feb 2001). "Ovarian toxicity of 4-vinylcyclohexene diepoxide: a mechanistic model". Toxicol Pathol. 29 (1): ...
*  ContraPest
Kappeler, Connie J.; Hoyer, Patricia B. (2012-02-01). "4-vinylcyclohexene diepoxide: a model chemical for ovotoxicity". Systems ... ContraPest contains the ovotoxic chemical 4-vinylcyclohexene diepoxide (VCD), which is a known killer of oocytes in immature ... a mechanistic model". Toxicologic Pathology. 29 (1): 91-99. ISSN 0192-6233. PMID 11215690. ...
*  Chou's distorted key theory for peptide drugs
Du, Q. S.; Wang, S.; Wei, D. Q.; Sirois, S.; Chou, K. C. (2005). "Molecular modelling chemical modification for finding peptide ... According to Fisher's lock-and-key model proposed by Hermann Emil Fischer in 1884 and Koshland's induced fit theory by Daniel E ... However, such a peptide, after a modification on its scissile bond with some simple chemical procedure, will completely lose ... Chou, K.C. (August 1993). "A vectorized sequence-coupling model for predicting HIV protease cleavage sites in proteins". ...
*  Jmol
... is computer software for molecular modelling chemical structures in 3-dimensions. Jmol returns a 3D representation of a ... For example, molecules can be displayed as ball-and-stick models, space-filling models, ribbon diagrams, etc. Jmol supports a ... Free software portal Chemistry Development Kit (CDK) Comparison of software for molecular mechanics modeling Jmol extension for ... and Chemical Markup Language (CML). There is also a JavaScript-only (HTML5) version, JSmol, that can be used on computers with ...
*  Sensitivity analysis
"Sensitivity Analysis for Chemical Models". Chemical Reviews. 105 (7): 2811-2828. doi:10.1021/cr040659d. Rabitz, H.; Kramer, M ... A mathematical model (for example a climate model, an economic model, or a finite element model in engineering etc.) can be ... "modelling a model" (hence the name "metamodel"). The idea is that, although computer models may be a very complex series of ... The model takes too long to run. Emulators (including HDMR) can reduce the number of model runs needed. There is not enough ...
*  Basis set (chemistry)
This is very important for modeling chemical bonding, because the bonds are often polarized. Similarly, d-type functions can be ... In addition to localized basis sets, plane-wave basis sets can also be used in quantum-chemical simulations. Typically, the ... In modern computational chemistry, quantum chemical calculations are performed using a finite set of basis functions. When the ... ISBN 0-582-23933-8. Hehre, Warren J.. (2003). A Guide to Molecular Mechanics and Quantum Chemical Calculations. Irvine, ...
*  Naba Kishore Ray
Alan Hinchliffe (2008). Chemical Modelling: Applications and Theory. Royal Society of Chemistry. pp. 309-. ISBN 978-0-85404-248 ... for his contributions to chemical sciences. Theoretical chemistry Computational chemistry India portal Chemistry portal "Brief ...
*  Syed Ziaur Rahman
Exploring QSARs with Extended Topochemical Atom (ETA) Indices for Modeling Chemical and Drug Toxicity. Current Pharmaceutical ...
*  Catechol 1,2-dioxygenase
Bugg, Timothy (2003). "Dioxygenase enzymes: catalytic mechanisms and chemical models". Tetrahedron. 59 (36): 7075-7101. doi: ... 382-394, doi:10.1007/3-540-37704-2_47, ISBN 978-3-540-37704-7 Dorn, E; Knackmuss, E (1978). "Chemical structure and ...
*  Dioxygenase
Bugg, Timothy D.H. (September 2003). "Dioxygenase enzymes: catalytic mechanisms and chemical models". Tetrahedron. 59 (36): ... Sono, M; Roach, MP; Coulter, ED; Dawson, JH (Nov 7, 1996). "Heme-Containing Oxygenases". Chemical Reviews. 96 (7): 2841-2888. ... Maroney, Michael J.; Ciurli, Stefano (26 December 2013). "Nonredox Nickel Enzymes". Chemical Reviews. 114 (8): 4206-28. doi: ... Chemical Reviews. 100: 235-350. doi:10.1021/cr9900275. Bugg, Timothy DH; Ramaswamy, S (April 2008). "Non-heme iron-dependent ...
*  Oxygenase
Bugg TDH (2003). "Dioxygenase enzymes: catalytic mechanisms and chemical models". Tetrahedron. 59 (36): 7075-7101. doi:10.1016/ ... Among the most important monooxygenases are the cytochrome P450 oxidases, responsible for breaking down numerous chemicals in ...
*  Multi-state modeling of biomolecules
StochSim is a particle-based stochastic simulator used mainly to model chemical reactions and other molecular transitions. The ... A model (or part of a model) is represented as a Python programme. This allows users to store higher-order biochemical ... The models can be simulated and analysed using Python libraries, but PySB models can also be exported into BNGL, kappa, and ... In addition, the model generation step in generate-first methods does not necessarily terminate, for instance when the model ...
*  Equilibrium chemistry
Definition of a chemical model of the equilibria. The model consists of a list of reagents, A, B, etc. and the complexes formed ... A chemical system is said to be in equilibrium when the quantities of the chemical entities involved do not and cannot change ... In this sense a system in chemical equilibrium is in a stable state. The system at chemical equilibrium will be at a constant ... ISBN 0-521-28150-4. De Nevers, N. (2002). Physical and Chemical Equilibrium for Chemical Engineers. ISBN 978-0-471-07170-9. ...
*  ASCEND
It was a pioneering piece of software in the chemical process modelling field, with its novel modelling language conventions ... ASCEND is an open source, mathematical modelling chemical process modelling system developed at Carnegie Mellon University ... Its main uses have been in the field of chemical process modelling although its capabilities are general. ... ASCEND differs from earlier modelling systems because it separates the solving strategy from model building. So domain experts ...
*  Biology Open
... is abstracted and/or indexed (amongst others) by: Biological Abstracts, CAB Abstracts, Chemical Abstracts, Thomson ... Journal of Experimental Biology and Disease Models & Mechanisms. The Company of Biologists looked to address some big issues in ...
*  Bonding in solids
Maksic, Zvonimir (1990). "The Concept of the Chemical Bond in Solids". Theoretical Models of Chemical Bonding. New York: ... Journal of the American Chemical Society. American Chemical Society. 124 (49): 14721-14723. doi:10.1021/ja027708t. PMID ... A challenge for modelling of intermetallics and fusion materials". Progress in Materials Science. 52 (2-3): 255. doi:10.1016/j. ...