Biomolecular Simulations of Halogen Bonds with a GROMOS Force Field.
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DOI: 10.1021/acs.jctc.8b00278
Abstract: Halogen bonds (XBs) are non-covalent interactions in which halogens (X), acting as electrophiles, interact with Lewis bases. XBs are able to mediate protein-ligand recognition and therefore play an important role in rational drug design. In… read more here.
Keywords: gromos force; force field; force; force fields ... See more keywords