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Inside Cover, Volume 34, Issue 8
Publication year - 2013
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.23259
Subject(s) - cover (algebra) , volume (thermodynamics) , engineering , thermodynamics , physics , mechanical engineering
A new geometric‐flow based approach is used to self‐consistently solve the Poisson equation and determine the dielectric profile around the small molecule glycerol triacetate, as presented by Dennis G. Thomas, Jaehun Chun, Zhan Chen, Guowei Wei, and Nathan A. Baker on page 687 . This approach is applied to a set of small molecules and produces solvation energy results that are in good agreement with experimental measurements. More importantly, the self‐consistent nature of the geometric flow method removes the ambiguity associated with the functional form of the solute–solvent interface, a source of confusion and error in many implicit solvent electrostatics calculations.

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