A practical introduction to molecular dynamics simulations: applications to homology modeling.
In this chapter, practical concepts and guidelines are provided for the use of molecular dynamics (MD) simulation for the refinement of homology models. First, an overview of the history and a theoretical background of MD are given. Literature examples of successful MD refinement of homology models are reviewed before selecting the Cytochrome P450 2J2 structure as a case study. We describe the setup of a system for classical MD simulation in a detailed stepwise fashion and how to perform the refinement described in the publication of Li et al. (Proteins 71:938-949, 2008). This tutorial is based on version 11 of the AMBER Molecular Dynamics software package (http://ambermd.org/). However, the approach discussed is equally applicable to any condensed phase MD simulation environment.
School of Pharmaceutical Sciences, University of Geneva, University of Lausanne, Geneva, Switzerland.
Alessandra
A
Nurisso
Antoine
A
Daina
Ross C
RC
Walker
D000818:Animals; D000090762:Cytochrome P-450 CYP2J2; D003577:Cytochrome P-450 Enzyme System / Q000737:chemistry; D006801:Humans; D056004:Molecular Dynamics Simulation; D011506:Proteins / Q000737:chemistry*; D012984:Software; D040681:Structural Homology, Protein
C000717350:CYP2J2 protein, human; D011506:Proteins; D003577:Cytochrome P-450 Enzyme System; D000090762:Cytochrome P-450 CYP2J2