Free Energy Calculations: Use and Limitations in Predicting Ligand Binding Affinities
- Kenny B. Lipkowitz,
- Donald B. Boyd
Published Online: 5 JAN 2007
DOI: 10.1002/9780470125939.ch4
Copyright © 2000 by Wiley-VCH, Inc.
Book Title
Reviews in Computational Chemistry, Volume 16
Additional Information
How to Cite
Reddy, M. R., Erion, M. D. and Agarwal, A. (2007) Free Energy Calculations: Use and Limitations in Predicting Ligand Binding Affinities, in Reviews in Computational Chemistry, Volume 16 (eds K. B. Lipkowitz and D. B. Boyd), John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9780470125939.ch4
Publication History
- Published Online: 5 JAN 2007
- Published Print: 1 JAN 2000
Book Series:
ISBN Information
Print ISBN: 9780471386674
Online ISBN: 9780470125939
- Summary
- Chapter
- References
Keywords:
- free energy calculations;
- ligand binding affinity calculations;
- structure-based ligand optimization;
- HIV-1 protease ligands;
- ligand optimization
Summary
This chapter contains sections titled:
Introduction
Theory
Computational Details
Free Energy Perturbation Calculations for Small Molecules
Free Energy Perturbation Calculations for Macromolecules
Guide to Structure-Based Ligand Optimization
Optimization of Ligands to HIV-1 Protease: Using the FEP Method
Conclusions
Brief Guide for Free Energy Calculations and Their Use in Ligand Optimization