Treating Polarization Effects in Charged and Polar Bio-Molecules Through Variable Electrostatic Parameters.
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DOI: 10.1021/acs.jctc.2c01130
Abstract: Polarization plays important roles in charged and hydrogen bonding containing systems. Much effort ranging from the construction of physics-based models to quantum mechanism (QM)-based and machine learning (ML)-assisted models have been devoted to incorporating the… read more here.
Keywords: variable electrostatic; physics; polarization effects; treating polarization ... See more keywords