Hydration free energies using semiempirical quantum mechanical hamiltonians and a continuum solvent model with multiple atomic-type parameters

Journal of Physical Chemistry B

Volumn 115, Issue 24, 2011, Pages 7896-7905

  Anisimov, Victor M ^a   Cavasotto, Claudio N ^a  

^a UNIVERSITY OF TEXAS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; COMPUTER SIMULATION; FREE ENERGY; HYDRATION; MOLECULES; OPTIMIZATION; QUANTUM THEORY; SURFACE PROPERTIES; SURFACE TENSION;

AQUEOUS ENVIRONMENT; ATOMIC RADIUS; ATOMIC SURFACES; BIOMACROMOLECULES; BIOMOLECULAR SYSTEM; CHEMICAL ENVIRONMENT; CONDENSED PHASE; CONDUCTOR LIKE SCREENING MODELS; CONTINUUM SOLVENTS; FREE-ENERGY CALCULATIONS; HYDRATION FREE ENERGIES; NEUTRAL MOLECULES; NON-POLAR; QUANTUM MECHANICAL; QUANTUM MECHANICAL SIMULATIONS; SEMI-EMPIRICAL; SEMIEMPIRICAL HAMILTONIANS; SINGLE PROCESSORS; SURFACE TENSION COEFFICIENT;

HAMILTONIANS;

EID: 84962381529     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp203885n     Document Type: Article

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