Document Detail


A statistical mechanics handbook for protein-ligand binding simulation .
MedLine Citation:
PMID:  23277063     Owner:  NLM     Status:  In-Data-Review    
Abstract/OtherAbstract:
In this work, the fundamental elements of statistical mechanics underlying the simulation of the protein-ligand binding process, such as statistical ensembles and the concept of microscopic estimators of macroscopic observables and free energy, are summarized in a self consistent fashion. Particular attention is then devoted to the introduction of some mathematical tools that are used in atomistic simulations aimed at estimating binding affinities and free energy profiles, and to the illustration of the origins of the difficulties encountered in this endeavor.
Authors:
Walter Rocchia; Sara Bonella
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Publication Detail:
Type:  Journal Article     Date:  2013-01-01
Journal Detail:
Title:  Frontiers in bioscience (Scholar edition)     Volume:  5     ISSN:  1945-0524     ISO Abbreviation:  Front Biosci (Schol Ed)     Publication Date:  2013  
Date Detail:
Created Date:  2013-01-01     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101485241     Medline TA:  Front Biosci (Schol Ed)     Country:  United States    
Other Details:
Languages:  eng     Pagination:  478-95     Citation Subset:  IM    
Affiliation:
Drug Discovery and Development, Istituto Italiano di Tecnologia, via Morego 30, 16163 Genova, Italy.
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