Charge asymmetries in hydration of polar solutes

Journal of Physical Chemistry B

Volumn 112, Issue 8, 2008, Pages 2405-2414

  Mobley, David L ^a   Barber II, Alan E ^a   Fennell, Christopher J ^a   Dill, Ken A ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DIPOLE MOMENT; FREE ENERGY; HYDRATION; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MOLECULES;

CHARGE ASYMMETRIES; POLAR SOLUTES;

WATER;

EID: 40549111312     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp709958f     Document Type: Article

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33. We initially tried adjusting radii for the hexagon case, but we could find no solution that would adequately capture the asymmetry by adjusting only radii for positive and negative atoms. This is probably because the atoms are spaced closely enough that if some of the radii are reduced to allow closer approach of solvent and capture the asymmetry the adjoining neutral atoms limit how close solvent can approach and ultimately limit how much can be achieved by this adjustment.