Free Energy Calculations

Free Energy Calculations

Author: Christophe Chipot

Publisher: Springer Science & Business Media

ISBN: 9783540384489

Category: Science

Page: 518

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This volume offers a coherent account of the concepts that underlie different approaches devised for the determination of free energies. It provides insight into the theoretical and computational foundations of the subject and presents relevant applications from molecular-level modeling and simulations of chemical and biological systems. The book is aimed at a broad readership of graduate students and researchers.
Free Energy Calculations
Language: en
Pages: 518
Authors: Christophe Chipot, Andrew Pohorille
Categories: Science
Type: BOOK - Published: 2007-01-15 - Publisher: Springer Science & Business Media

This volume offers a coherent account of the concepts that underlie different approaches devised for the determination of free energies. It provides insight into the theoretical and computational foundations of the subject and presents relevant applications from molecular-level modeling and simulations of chemical and biological systems. The book is aimed
Free Energy Computations
Language: en
Pages: 472
Authors: Tony Lelièvre, Mathias Rousset, Gabriel Stoltz
Categories: Science
Type: BOOK - Published: 2010-06-10 - Publisher: World Scientific

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
Free Energy Calculations in Rational Drug Design
Language: en
Pages: 384
Authors: M. Rami Reddy, Mark D. Erion
Categories: Mathematics
Type: BOOK - Published: 2001-12-31 - Publisher: Springer Science & Business Media

Free energy calculations represent the most accurate computational method available for predicting enzyme inhibitor binding affinities. Advances in computer power in the 1990s enabled the practical application of these calculations in rationale drug design. This book represents the first comprehensive review of this growing area of research and covers the
Free Energy Calculations
Language: en
Pages: 517
Authors: Christophe Chipot, Andrew Pohorille
Categories: Science
Type: BOOK - Published: 2007-01-08 - Publisher: Springer Science & Business Media

Presenting an account of the concepts that underly different approaches devised for the determination of free energies, this book aims to give the reader, an insight into the theoretical and computational foundations of the subject. It is aimed at students and researchers having a background in chemistry, physics, engineering and
Development and Application of Phase-space Overlap Measures for Free-energy Calculations
Language: en
Pages: 163
Authors: Christophe Chipot, Andrew Pohorille
Categories: Science
Type: BOOK - Published: 2005 - Publisher:

We present intuitive concepts and develop methods to improve free-energy calculations performed in molecular simulations. Accuracy of the calculations is emphasized, and bias-detection heuristics are proposed to enable identification of inaccuracies in free-energy calculations. The concept of phase-space overlap plays a central role in the analysis and methods. The important