Electrostatic polarization is crucial in reproducing Cu(I) interaction energies and hydration

Journal of Physical Chemistry B

Volumn 115, Issue 33, 2011, Pages 10079-10085

  Ponomarev, Sergei Y ^a   Click, Timothy H ^a   Kaminski, George A ^a  

^a Worcester Polytechnic Institute   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; COMPUTER SIMULATION; COPPER; ENZYME INHIBITION; HYDRATION; METAL IONS; MOLECULAR DYNAMICS;

COMPLEX GEOMETRIES; COPPER IONS; ELECTROSTATIC POLARIZATION; EMPIRICAL FORCE; FORCE FIELDS; FREE ENERGY OF HYDRATION; INTERACTION ENERGIES; MODELING INTERACTIONS; MOLECULAR DYNAMICS SIMULATIONS; POLARIZABLE FORCE FIELD; PROTEIN INTERACTION; SOLVATION ENERGY; WATER INTERACTIONS; WATER MOLECULE;

COMPLEXATION;

EID: 84860389416     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp2051933     Document Type: Article

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