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Published in 2019 at "Molecular Physics"
DOI: 10.1080/00268976.2019.1644384
Abstract: The switching/Gaussia (SWIG) algorithm for intrinsically smooth discretisation of the van der Waals cavity surface, for use in implicit solvation modelling, is extended here to the case of the solvent-excluded surface (SES), also known as…
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Keywords:
intrinsically smooth;
discretisation;
surface;
smooth discretisation ... See more keywords