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A statistical mechanics handbook for protein-ligand binding simulation

Rocchia, W.; Bonella, S.

Frontiers in Bioscience 5: 478-495

2013

ISSN/ISBN: 1945-0516
PMID: 23277063
DOI: 10.2741/s384
Document Number: 303986
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.

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Rocchia, W.; Bonella, S. 2013: A statistical mechanics handbook for protein-ligand binding simulation Frontiers in Bioscience 5: 478-495
Rocchia, W.; Bonella, S. 2013: A statistical mechanics handbook for protein-ligand binding simulation Frontiers in Bioscience 5: 478-495
Rocchia, W.; Bonella, S. 2013: A statistical mechanics handbook for protein-ligand binding simulation Frontiers in Bioscience 5: 478-495
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