Molecular Dynamics Simulations in Drug Design

Overview

Journal Methods Mol Biol

Specialty Molecular Biology

Date 2013 Apr 10

PMID 23568466

Citations 21

Authors

John E Kerrigan

Affiliations

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Abstract

This minireview focuses on recent developments in the application of molecular dynamics to drug design. Recent applications of endpoint free-energy computational methods such as molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) and generalized Born surface area (MM-GBSA) and linear response methods are described. Recent progress in steered molecular dynamics applied to drug design is reviewed.

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