QM/MM-PBSA method to estimate free energies for reactions in proteins

Journal of Physical Chemistry B

Volumn 112, Issue 39, 2008, Pages 12537-12548

  Kaukonen, Markus ^a   Söderhjelm, Pär ^a   Heimdal, Jimmy ^a   Ryde, Ulf ^a  

^a LUND UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

BOLTZMANN EQUATION; COPPER; DYNAMICS; ELECTROSTATICS; FREE ENERGY; LEAD ALLOYS; MOLECULAR DYNAMICS; POISSON EQUATION; PROTEINS; PROTON TRANSFER; QUANTUM CHEMISTRY; REACTION KINETICS; SOLVATION; SOLVENTS; VAN DER WAALS FORCES;

ACCESSIBLE SURFACE AREAS; ACTIVE SITES; BOLTZMANN; CHARGE MODELS; CONSISTENT; COPPER NITRITE REDUCTASES; ELECTROSTATIC; ENERGY PERTURBATION METHODS; HYDROGENASE; INTERNAL ENERGIES; MEAN ABSOLUTE DEVIATIONS; MOLECULAR DYNAMICS SIMULATIONS; NONPOLAR; PB MODELS; QM ENERGIES; QUANTUM MECHANICALS; REACTION FIELDS; REACTIVE SITES; SOLVATION ENERGIES; TEST SETS; TRANSFER REACTIONS; VAN DER WAALS INTERACTIONS; VIBRATIONAL FREQUENCIES;

MOLECULAR MECHANICS;

EID: 54249114557     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp802648k     Document Type: Article

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