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1篇 您的检索式：作者名="Luke Czapla"

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		题名	作者	年代	出处	被引量
	1	DelEnsembleElec:Computing Ensemble-Averaged Electrostatics Using DelPhi显示文摘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.	Lane W.Votapka Luke Czapla Maxim Zhenirovskyy Rommie E.Amaro	2013	Communications in Computational Physics2013，13，1：	0

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