<i>g_mmpbsa</i>—A GROMACS Tool for High-Throughput MM-PBSA Calculations

Kumari, Rashmi; Kumar, Rajendra; Source Drug Discovery Consortium, Open; Lynn, Andrew

doi:10.1021/ci500020m

Public

g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations

Published in Journal of Chemical Information and Modeling • May 21, 2014

Authors:

Rashmi Kumari

Rajendra Kumar

Open Source Drug Discovery Consortium

Abstract

Molecular mechanics Poisson-Boltzmann surface area (MM-PBSA), a method to estimate interaction free energies, has been increasingly used in the study of biomolecular interactions. Recently, this method has also been applied as a scoring function in computational drug design. Here a new tool g_mmpbsa...

Subject

Solvation

Accessible surface area

Solvent models

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