Hybrid quantum/classical molecular dynamics simulations of the proton transfer reactions catalyzed by ketosteroid isomerase: Analysis of hydrogen bonding, conformational motions, and electrostatics

Biochemistry

Volumn 48, Issue 44, 2009, Pages 10608-10619

  Chakravorty, Dhruva K ^a   Soudackov, Alexander V ^a   Hammes Schiffer, Sharon ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SITE; ACTIVE SITE RESIDUES; CARBOXYLATE GROUPS; CATALYTIC REACTIONS; CONFORMATIONAL CHANGE; DONOR-ACCEPTOR DISTANCE; ELECTROSTATIC INTERACTION ENERGY; ELECTROSTATIC POTENTIALS; ENZYME ACTIVE SITES; HYDROGEN BONDING INTERACTIONS; HYDROGEN BONDINGS; ISOMERASES; LOOP REGIONS; MOLECULAR DYNAMICS SIMULATIONS; NUCLEAR QUANTUM EFFECTS; PARTIAL DISSOCIATION; PROTON ACCEPTORS; PROTON TRANSFER REACTIONS; QUALITATIVE CHANGES; REACTION PATHWAYS; SIDE CHAINS; STRUCTURAL REARRANGEMENT; TRANSITION STATE; VALENCE-BOND METHOD; VAN DER WAALS INTERACTION ENERGY;

BINDING SITES; CARBOXYLATION; CATALYSIS; DISSOCIATION; ELECTROSTATICS; ENZYMES; HYDROGEN; MOLECULAR DYNAMICS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; PROTON TRANSFER; QUANTUM CHEMISTRY; QUANTUM ELECTRONICS; REACTION KINETICS; SUBSTRATES; VAN DER WAALS FORCES;

HYDROGEN BONDS;

STEROID DELTA ISOMERASE;

ARTICLE; CATALYST; CHEMICAL REACTION; CONFORMATION; ELECTRICITY; HUMAN; HYDROGEN BOND; ISOMERIZATION; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTON TRANSPORT; SIMULATION;

BIOCATALYSIS; HYDROGEN BONDING; MODELS, MOLECULAR; PROTEIN CONFORMATION; PROTONS; QUANTUM THEORY; STATIC ELECTRICITY; STEROID ISOMERASES;

EID: 70449399334     PISSN: 00062960     EISSN: None     Source Type: Journal    
DOI: 10.1021/bi901353v     Document Type: Article

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