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Cover Image, Volume 38, Issue 16
Publication year - 2017
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24826
Subject(s) - cover (algebra) , grid , hydrogen bond , polar , steric effects , chemistry , crystallography , molecule , computer science , combinatorics , geometry , physics , mathematics , stereochemistry , quantum mechanics , mechanical engineering , engineering , organic chemistry
The SHO (“ S olvent H ydrogen bond O cclusion”) approach assigns desolvation free energies for individual polar groups, by evaluating the extent to which neighboring atoms prevent the polar group from engaging in hydrogen bonds with solvent. A single probe water molecule is considered, which can occupy grid points around the polar group of interest; the energetics on the grid reflect the preferred hydrogen bonding geometry for the polar atom of interest (color gradient). Neighboring atoms (shown in grey) sterically occlude the probe water from certain locations on the grid: by writing a partition function that sums over these grid points, Bazzoli and Karanicolas (pg. 1321), (DOI: 10.1002/jcc.24740 ) are able to explicitly evaluate the desolvation free energy due to these occluding atoms.