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DelEnsembleElec: Computing Ensemble-Averaged Electrostatics Using DelPhi
2013
Communications in Computational Physics
AbstractA 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,
doi:10.4208/cicp.170711.111111s
fatcat:j67ur35zhvd25mr4l5vmo7aqjy