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The top documents tagged [md trajectory]
Workshop on HPC in India Chemical Dynamics in Aqueous Media Amalendu Chandra Department of Chemistry, Indian Institute of Technology Kanpur, India 208016
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Jakub Kostal & Steve Sontum Thesis Presentation ‘06
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Structure and dynamics of b -cyclodextrin and glycine at quantum mechanical level
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1 Structure and dynamics of -cyclodextrin and glycine at quantum mechanical level Theoretical Inorganic Chemistry Group Hélio A. Duarte, Hélio F. Dos
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WaterMap: Mapping Solvation Free Energies of Active Site Waters and Using This Data to Understand Binding Affinities Richard A. Friesner Columbia University
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