期刊
COMMUNICATIONS IN COMPUTATIONAL PHYSICS
卷 13, 期 1, 页码 256-268出版社
GLOBAL SCIENCE PRESS
DOI: 10.4208/cicp.170711.111111s
关键词
DelEnsembleElec; ensemble-averaged electrostatics; Poisson Boltzmann equation; DelPhi; molecular dynamics; influenza glycoproteins
资金
- National Institutes of Health [1-DP2-OD007237]
- NSF [LRAC CHE060073N]
- Institute of General Medical Sciences, National Institutes of Health [1R01GM093937-01]
A new VMD plugin that interfaces with DelPhi to provide ensemble-averaged electrostatic calculations using the Poisson-Boltzmann equation is presented. The general theory and context of this approach are discussed, and examples of the plugin interface and calculations are presented. This new tool is applied to systems of current biological interest, obtaining the ensemble-averaged electrostatic properties of the two major influenza virus glycoproteins, hemagglutinin and neuraminidase, from explicitly solvated all-atom molecular dynamics trajectories. The differences between the ensemble-averaged electrostatics and those obtained from a single structure are examined in detail for these examples, revealing how the plugin can be a powerful tool in facilitating the modeling of electrostatic interactions in biological systems.
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