A Many-Body, Fully Polarizable Approach to QM/MM Simulations.
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DOI: 10.1021/acs.jctc.0c00932
Abstract: We present a new development in quantum mechanics/molecular mechanics (QM/MM) methods by replacing conventional MM models with data-driven many-body (MB) representations rigorously derived from high-level QM calculations. The new QM/MM approach builds on top of… read more here.
Keywords: many body; fully polarizable; approach; body fully ... See more keywords