I can't understand why the methods give such good results.
Definitely the above mentioned book is fantastic. From the perspective of a beginner in Molecular dynamics Simulation I found the book is very much useful.
have look to recently reviews:
http://pubs.acs.org/doi/abs/10.1021/ct500161f
http://onlinelibrary.wiley.com/doi/10.1002/wcms.1157/abstract
and related references
Here is another good introductory text, with a specific focus on alchemical methods:
http://www.sciencedirect.com/science/article/pii/S1574140007030046
Mr. Barbosa,
Below in the shown refs you may find a really excellent representation of the requested matter. The (2) is a more recent contribution in the field of computational chemistry. But only my opinion is that in (1) the matter has written more comrehensively.
1) Schleyer, P.vR.; Schreiner P. (Eds.-in-Chief), N. Allinger, T. Clark, J. Gasteiger, P. Kollman, H. Schaefer III (Eds.), Encyclopedia of Computational Chemistry, Wiley, Vols. 1–3, Wiley, 1998, West Sussex.
2) P. Schreiner (Ed.), W. Allen, M. Orozco, W. Thiel, P. Willett, Computational Molecular Science, Wiley, West Sussex, 2014, Vols. 1 (pp. 1–507), 2 (pp. 513–1257) and 3 (1263–1625).
Dear Barbosa,
in addition to the sources mentioned, the following sources may be helpful:
1-Free Energy Perturbation Calculations
Alan E. Mark in "Encyclopedia of Computational Chemistry "
Published Online: 15 APR 2002
DOI: 10.1002/0470845015.cfa010
Copyright © 2002 by John Wiley and Sons, Ltd. All rights reserved.
http://onlinelibrary.wiley.com/doi/10.1002/0470845015.cfa010/abstract
2-Free Energy Calculations in Rational Drug Design
https://books.google.ps/books?isbn=0306466767
M. Rami Reddy, Mark D. Erion - 2001 - Mathematics
The aim of this book is to provide computational chemists and medicinal chemists with ... J. Andrew McCammon's overview of the free energy perturbation (FEP) .
3-Free Energy Computations: A Mathematical Perspective
https://books.google.ps/books?isbn=1908978759
Tony Lelièvre, Mathias Rousset, Gabriel Stoltz - 2010 - Mathematics
Hoping this will be helpful,
Rafik
Hi, can some one tell me a good source to calculate free energy calculations for conformational entropy change ?
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