Molecular Kinetics in Condensed Phases: Theory, Simulation, and Analysis
A guide to the theoretical and computational toolkits for the modern study of molecular kinetics in condensed phases
Molecular Kinetics in Condensed Phases: Theory, Simulation and Analysis puts the focus on the theory, algorithms, simulations methods and analysis of molecular kinetics in condensed phases. The authors – noted experts on the topic – offer a detailed and thorough description of modern theories and simulation methods to model molecular events. They highlight the rigorous stochastic modelling of molecular processes and the use of mathematical models to reproduce experimental observations, such as rate coefficients, mean first passage times and transition path times.
The book’s exploration of simulations examines atomically detailed modelling of molecules in action and the connections of these simulations to theory and experiment. The authors also explore the applications that range from simple intuitive examples of one- and two-dimensional systems to complex solvated macromolecules. This important book:
Written for students and academic researchers in the fields of chemical kinetics, chemistry, computational statistical mechanics, biophysics and computational biology, Molecular Kinetics in Condensed Phases is the authoritative guide to the theoretical and computational toolkits for the study of molecular kinetics in condensed phases.
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The Langevin Equation and Stochastic Processes
Escape from a Potential Well in the Case of Dynamics
The Master Equation as a Model for Transitions Between
The FokkerPlanck Equation
ZwanzigCaldeigaLeggett Model for LowDimensional
Diffusive Dynamics on a Multidimensional Energy
k References 171
Direct Calculation of Rate Coefficients with Computer
A Simple Numerical Example of Rate Calculations
Rare Events and Reaction Coordinates