Challenges in Protein QM/MM Simulations with Intra-Backbone Link Atoms
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DOI: 10.1021/acs.jcim.2c01071
Abstract: Hybrid quantum mechanical/molecular mechanical (QM/MM) simulations fuel discoveries in many fields of science including computational biochemistry and enzymology. Development of more convenient tools leads to an increase in the number of works in which mechanical… read more here.
Keywords: charge redistribution; link atom; enzymology; intra backbone ... See more keywords