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- 000 04113cam a2200433 i 4500
- 008 190703s2020 njua b 001 0 eng c
- 020 __ |a 9781119176770 |q (hardback)
- 020 __ |z 9781119176787 |q (adobe pdf)
- 020 __ |z 9781119176794 |q (epub)
- 040 __ |a LBSOR/DLC |b eng |e rda |c DLC
- 050 00 |a QD502 |b .E43 2019
- 099 __ |a CAL 022020014248
- 100 1_ |a Elber, Ron, |e author.
- 245 10 |a Molecular kinetics in condensed phases : |b theory, simulation, and analysis / |c Ron Elber, Dmitrii E Makarov, Henri Orland.
- 264 _1 |a Hoboken, NJ : |b Wiley, |c 2020.
- 300 __ |a xix, 261 pages : |b illustrations ; |c 24 cm
- 336 __ |a text |b txt |2 rdacontent
- 337 __ |a unmediated |b n |2 rdamedia
- 338 __ |a volume |b nc |2 rdacarrier
- 504 __ |a Includes bibliographical references and index.
- 505 0_ |a The Langevin equation and stochastic processes -- The Fokker-Planck equation -- The Schro?dinger representation -- Discrete systems : the master equation and kinetic Monte Carlo -- Path integrals -- Barrier crossing -- Sampling transition paths -- The rate of conformational change : definition and computation -- Zwanzig-Caldeiga-Leggett model for low-dimensional dynamics -- Escape from a potential well in the case of dynamics obeying the generalized Langevin equation : general solution based on the Zwanzig-Caldeira-Leggett Hamiltonian -- Diffusive dynamics on a multidimensional energy landscape -- Quantum effects in chemical kinetics -- Computer simulations of molecular kinetics : foundation -- The master equation as a model for transitions between macrostates -- Direct calculation of rate coefficients with computer simulations -- A simple numerical example of rate calculations -- Rare events and reaction coordinates -- Celling -- An example of the use of cells : alanine dipeptide.
- 520 __ |a "Modern approaches to the study of kinetics routinely combine the use of computer simulations with analytic analysis. This book is focused on the theory, algorithms, simulations methods, and analysis of molecular kinetics in condensed phases. It provides a detailed and comprehensive description of modern theories and simulation methods to model molecular events. Emphasis is placed on rigorous stochastic modeling of molecular processes and the use of the mathematical models to reproduce experimental observations, such as rate coefficients, mean first passage times, and transition times. Simulations focus on atomically detailed modeling of molecules in action and the connections of these simulations to theory and experiment. Applications are described that range from simple intuitive examples of one- and two-dimensional systems to complex solvated macromolecules. The book is divided into five sections and topics covered include: Introduction: Langevin dynamics, Fokker Planck equation, path integrals, generalized Langevin equation, generalized master equation, theory of optimal pathways. Kinetic Theory: Transition state theory, transmission coefficient, duration of transition path, Kramers theory, Grote-Hynes theory, generalized Langevin equation and transition state theory, diffusion controlled reactions, quantum effects on reaction rates. Simulations: Molecular dynamics simulations, Monte Carlo method, accelerated dynamics approaches for kinetics, calculations of reaction pathways. Analysis: Committors, transition path theory, kinetic networks, Markov state models. Examples: One and two-dimensional models, simulations of biological macromolecules, models of protein folding, molecular machines, transport processes"-- |c Provided by publisher.
- 650 _0 |a Chemical kinetics |x Mathematical models.
- 650 _0 |a Stochastic processes |x Mathematical models.
- 650 _0 |a Molecular structure.
- 650 _0 |a Molecular theory.
- 700 1_ |a Makarov, Dmitrii E., |e author.
- 700 1_ |a Orland, Henri, |e author.