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Selectivity of Parvalbumin B Protein Binding to Ca2+ and Mg2+ at an Ab Initio QM/MM Level Using the Reference-Potential Method
Authors:Shuwei Jin  Jia-Ning Wang  Yuanfei Xue  Pengfei Li  Ye Mei
Affiliation:State Key Laboratory of Precision Spectroscopy,School of Physics and Electronic Science,East China Normal University,Shanghai 200062,China;State Key Laboratory of Precision Spectroscopy,School of Physics and Electronic Science,East China Normal University,Shanghai 200062,China;Silicon Therapeutics (Suzhou) Co.,Ltd.,Suzhou 215000,China;State Key Laboratory of Precision Spectroscopy,School of Physics and Electronic Science,East China Normal University,Shanghai 200062,China;NYU-ECNU Center for Computational Chemistry at NYU Shanghai,Shanghai 200062,China;Collaborative Innovation Center of Extreme Optics,Shanxi University,Taiyuan 030006,China
Abstract:Ion selectivity in protein binding sites is of great significance to bi-ological functions.Although additive force fields have been successfully applied to vari...
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