Comparison of charge models for fixed-charge force fields: Small-molecule hydration free energies in explicit solvent

Journal of Physical Chemistry B

Volumn 111, Issue 9, 2007, Pages 2242-2254

  Mobley, David L ^a   Dumont, Élise ^b   Chodera, John D ^a   Dill, Ken A ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b CNRS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTER SIMULATION; ELECTRIC CHARGE; FREE ENERGY; MATHEMATICAL MODELS; MOLECULAR MECHANICS;

NONBONDED PARAMETERS; QUANTUM CALCULATIONS; WATER MODELS;

MOLECULAR DYNAMICS;

EID: 33947397110     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0667442     Document Type: Article

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61. 43 in the data and thus also represents an underestimate of the true uncertainty.