Free energy computations : a mathematical perspective
著者
書誌事項
Free energy computations : a mathematical perspective
Imperial College Press , World Scientific [distributor], c2010
- : hard
大学図書館所蔵 件 / 全7件
-
該当する所蔵館はありません
- すべての絞り込み条件を解除する
注記
Includes bibliographical references (p. 441-453) and index
内容説明・目次
内容説明
This monograph provides a general introduction to advanced computational methods for free energy calculations, from the systematic and rigorous point of view of applied mathematics. Free energy calculations in molecular dynamics have become an outstanding and increasingly broad computational field in physics, chemistry and molecular biology within the past few years, by making possible the analysis of complex molecular systems. This work proposes a new, general and rigorous presentation, intended both for practitioners interested in a mathematical treatment, and for applied mathematicians interested in molecular dynamics.
目次
- Sampling Methods
- Stochastic Differential Equations
- Meta-Stability
- Free Energy Perturbation
- Thermodynamic Integration
- Constrained Dynamics
- Non-Equilibrium Methods
- Fluctuation Identities
- Jarzynski Identity
- Adaptive Techniques
- Long Time Convergence
- Replica Selection Methods
- Selection Mechanisms
- Parallel Computation.
「Nielsen BookData」 より