
Free Energy Computations: A Mathematical Perspective
A Mathematical Perspective
Imperial College Press
Published on 14. June 2010
Book
Hardback
472 pages
978-1-84816-247-1 (ISBN)
Description
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.
More details
Language
English
Place of publication
London
United Kingdom
Target group
College/higher education
Professional and scholarly
Graduate students and researchers in applied mathematics, computational physics and computational chemistry.
Dimensions
Height: 235 mm
Width: 157 mm
Thickness: 30 mm
Weight
829 gr
ISBN-13
978-1-84816-247-1 (9781848162471)
Copyright in bibliographic data and cover images is held by Nielsen Book Services Limited or by the publishers or by their respective licensors: all rights reserved.
Schweitzer Classification
Persons
Author
Inria Lille - Nord Europe, France
Ecole Des Ponts Paristech & Inria Rocquencourt, France
Ecole Des Ponts Paristech & Inria Rocquencourt, France
Content
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.