Molecular kinetics in condensed phases: theory, simulation, and analysis First Edition Elber

Molecular kinetics in condensed phases: theory, simulation, and analysis First Edition Elber – Ebook Instant Download/Delivery ISBN(s): 9781119176770,9781119176787,9781119176794,1119176778,1119176786,1119176794

Product details:

• ISBN 10: 119176794
• ISBN 13: 9781119176794
• Author:Ron Elber; Dmitrii E. Makarov; Henri Orland
  

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.

 

Table contents:

1: The Langevin Equation and Stochastic Processes

2: The Fokker–Planck Equation

3: The Schrödinger Representation

4: Discrete Systems: The Master Equation and Kinetic Monte Carlo

5: Path Integrals

6: Barrier Crossing

7: Sampling Transition Paths

8 The Rate of Conformational Change: Definition and Computation

9 Zwanzig‐Caldeiga‐Leggett Model for Low‐Dimensional Dynamics

10 Escape from a Potential Well in the Case of Dynamics Obeying the Generalized Langevin Equation: General Solution Based on the Zwanzig‐Caldeira‐Leggett Hamiltonian

11 Diffusive Dynamics on a Multidimensional Energy Landscape

12 Quantum Effects in Chemical Kinetics

13 Computer Simulations of Molecular Kinetics: Foundation

14 The Master Equation as a Model for Transitions Between Macrostates

15 Direct Calculation of Rate Coefficients with Computer Simulations

16 A Simple Numerical Example of Rate Calculations

17 Rare Events and Reaction Coordinates

18 Celling

19 An Example of the Use of Cells: Alanine Dipeptide

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