Atomic Radii for Continuum Electrostatics Calculations Based on Molecular Dynamics Free Energy Simulations
作者： Mafalda Nina , Dmitri Beglov , Benoît Roux
DOI: 10.1021/JP970736R
关键词:
摘要: … set of atomic radii, effectively a generalization for molecular solutes of the ionic Born radius. … For a number of small molecules, atomic radii (and charges) have been optimized from …
acs.org
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