Free Energy Calculations
Theory and Applications in Chemistry and Biology
(Sprache: Englisch)
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...
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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.
Klappentext zu „Free Energy Calculations “
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.
Inhaltsverzeichnis zu „Free Energy Calculations “
- Introduction: C. Chipot, M.S. Shell and A. Pohorille- Calculating Free Energy Differences Using Perturbation Theory: C. Chipot and A. Pohorille
- Methods Based on Probability Distributions and Histograms: M.S. Shell and A. Panagiotopoulos
- Thermodynamic Integration Using Constrained and Unconstrained Dynmaics: E. Darve
- Nonequilibrium Methods for Equilibrium Free Energy Calculations: G. Hummer
- Understanding and Improving Free Energy Calculations in Molecular Simulations: Error Analysis and Reduction Methods: N. Lu and Th.B. Woolf
- Transition Path Sampling and the Calculation of Free Energies: C. Dellago
- Specialized Methods For Improving Ergodic Sampling Using Molecular Dynamics and Monte Carlo Simulations: I Andricioaei
- Potential Distribution Methods and Free Energy Models of Molecular Solutions: L.R. Pratt and D. Asthagiri
- Methods for Examining Phase Equilibria: A.Z. Panagiotopoulos and M. Scott Shell
- Quantum Contributions to Free Energy Changes in Fluids: Th.L. Beck
- Free Energy Calculations: Approximate Methos for Biological Macromolecules: T. Simonson
- Significant Applications of Free Energy Calculations to Chemistry and Biology: C. Chipot, V.S. Pande, A.E. Mark and T. Simonson
- Summary and Outlook: A. Pohorille and C. Chipot
Bibliographische Angaben
- 2007, 518 Seiten, Maße: 16 x 24,1 cm, Gebunden, Englisch
- Herausgegeben:Chipot, Christophe; Pohorille, Andrew
- Herausgegeben: Andrew Pohorille, Christophe Chipot
- Verlag: Springer
- ISBN-10: 3540384472
- ISBN-13: 9783540384472
- Erscheinungsdatum: 08.01.2007
Sprache:
Englisch
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