Conformational dependence of charges in protein simulations

Journal of Computational Chemistry

Volumn 30, Issue 5, 2009, Pages 750-760

  Söderhjelm, Pär ^a   Ryde, Ulf ^a  

^a LUND UNIVERSITY   (Sweden)

Author keywords

Conformation dependence; Electrostatic potential charges; Generalized born; MM PBSA; Molecular dynamics simulations

Indexed keywords

ATOMIC CHARGES; CONFORMATIONAL ENERGIES; ELECTROSTATIC POTENTIAL CHARGES; ELECTROSTATIC POTENTIALS; ENERGY DIFFERENCES; GENERALIZED BORN; INTERACTION ENERGIES; LIGAND BINDINGS; MM/PBSA; MOLECULAR DYNAMICS SIMULATIONS; POISSON-BOLTZMANN; PROTEIN SIMULATIONS; QUANTUM MECHANICALS; SOLVATION ENERGIES;

AMBER; BINDING ENERGY; COENZYMES; ELECTROSTATICS; LIGANDS; MOLECULAR DYNAMICS; SUBMERSIBLE PUMPS; VIBRATIONS (MECHANICAL);

MOLECULAR MECHANICS;

AVIDIN; BIOTIN; DRUG DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; PROTEIN CONFORMATION; QUANTUM THEORY; STATIC ELECTRICITY;

AVIDIN; BIOTIN; COMPUTER SIMULATION; MODELS, CHEMICAL; PROTEIN CONFORMATION; QUANTUM THEORY; STATIC ELECTRICITY;

EID: 64549135080     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21097     Document Type: Article

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