Results 61 to 70 of about 3,015 (99)

Modeling chemical reactions for drug design

Journal of Computer-Aided Molecular Design, 2007
Chemical reactions are involved at many stages of the drug design process. This starts with the analysis of biochemical pathways that are controlled by enzymes that might be downregulated in certain diseases. In the lead discovery and lead optimization process compounds have to be synthesized in order to test them for their biological activity.
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Modern Trends in Chemical Reactions Modeling

2021
Rapid development of robotic platforms in drugs and materials design stimulates development of efficient chemoinformatics tools for chemical reactions mining. This article surveys main aspects and recent advances in this field. The following topics are discussed: reaction data availability, visualization and analysis of chemical reaction space ...
Varnek, Alexandre, Baskin, Igor
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Exact results for a chemical reaction model

Physical Review Letters, 1991
We study a model of Fichthorn, Gulari, and Ziff for the reaction A+B\ensuremath{\rightarrow}0. Their numerical studies showed a transition to a bistable state. We solve the model exactly. Our solution is similar in form to that in diffusion-limited reactions and segregation occurs for low-dimensional substrates.
, Clément, , Leroux-Hugon, , Sander
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Mathematical modelling of chemical clock reactions

Journal of Engineering Mathematics, 1993
A clock reaction is a chemical reaction which gives rise to an initial induction period before a significant concentration of one of the chemical species involved is produced. We study four closely related isothermal model reactions schemes which can exhibit clock reaction behaviour in a well-stirred situation.
J. Billingham, D. J. Needham
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Three-state model and chemical reactions

Journal of Physics A: Mathematical and General, 1996
Summary: A three-state model is formulated in terms of raising and lowering operators. As an application, cyclic chemical reactions with three different species in the solid state are studied. The evolution equations for the densities and for the correlation functions can be derived starting from a master equation in a generalized Fock space ...
Schulz, M., Trimper, S.
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Modeling Chemical Reaction Kinetics

1991
In previous chapters of this text, we have considered various forms of energy, however, we treated them mostly in isolation. Transitions between different forms of energy were accomplished by so—called energy transducers, but, until now, no more than two forms of energy were involved in any such transition.
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Statistical mechanical model with chemical reaction

Physica A: Statistical Mechanics and its Applications, 1980
Abstract We study a mixture of classical particles where unequal particles interact with strong binding forces, while equal particles repel each other with a hard-core interaction. The interactions are constructed so that at most two unequal particles can bind to a molecule.
J.S. HØye, K. Olaussen
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Chemical Kinetic Modeling Reaction Principles

Journal of Chemical Engineering & Process Technology, 2015
There are fundamental concepts or understandings involving chemical reactions which would be obvious to any scientist or engineer dealing with the subject on a routine basis. This may not be the case for the engineer which is assigned the task of developing a chemical reactor model including reactions for the first time. For this reason, these concepts
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String Model of Chemical Reactions

1994
Chemical reaction is in general a phenomenon associated with a change of molecules. Our approach in this paper is to treat an isolated nonrelativistic chemical reaction system A composed of several molecules, and the perturbation effects to it. Relativistic corrections including spin-dependent interactions or external electromagnetic fields including ...
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Oscillatory chemical reactions: The tomita-kitahara model

Biosystems, 1977
Biological clocks share with excitable membrane (nerve, muscle) the requirement that the chemical systems that underlie them have unstable steady states, and hence are capable of limit-cycle oscillations. A particularly simple model of a chemical oscillator is discussed, especially with reference to the reverse reaction, which tends to damp the ...
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