Transferability of conformational dependent charges from protein simulations

International Journal of Quantum Chemistry

Volumn 112, Issue 7, 2012, Pages 1768-1785

  Genheden, Samuel ^a   Söderhjelm, Pär ^a   Ryde, Ulf ^a  

^a LUND UNIVERSITY   (Sweden)

Author keywords

conformation dependence; electrostatic potential charges; generalized Born solvation; MM GBSA; molecular dynamics simulations

Indexed keywords

ATOMIC CHARGE; CORRELATION COEFFICIENT; ELECTROSTATIC INTERACTION ENERGY; ELECTROSTATIC POTENTIAL CHARGES; ELECTROSTATIC POTENTIALS; FACTOR XA; GENERALIZED BORN; MD SIMULATION; MM/GBSA; MOLECULAR DYNAMICS SIMULATIONS; ORDER PARAMETER; PROTEIN SEQUENCES; PROTEIN SIMULATIONS; PROTEIN-LIGAND COMPLEXES; PROTEIN-LIGAND INTERACTIONS; PROTONATION STATE; QUANTUM MECHANICAL; ROOT-MEAN-SQUARED; SOLVATION EFFECT;

AMBER; AMINO ACIDS; COMPLEXATION; ELECTROSTATICS; GLYCOPROTEINS; HYDROGEN BONDS; MOLECULAR DYNAMICS; QUANTUM THEORY; SOLVATION;

PROTEINS;

EID: 84857277947     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22967     Document Type: Article

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