Quantum-classical simulation methods for hydrogen transfer in enzymes: A case study of dihydrofolate reductase

Current Opinion in Structural Biology

Volumn 14, Issue 2, 2004, Pages 192-201

  Hammes Schiffer, Sharon ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

DHF; DHFR; Dihydrofolate; Dihydrofolate reductase; Empirical valence bond; EVB; KIE; Kinetic isotope effect; MM; Molecular mechanical; Molecular orbital valence bond; MOVB; NADPH; Nicotinamide adenine dinucleotide phosphate; QM; Quantum mechanical; THF

Indexed keywords

DIHYDROFOLATE REDUCTASE;

AB INITIO CALCULATION; ANALYTIC METHOD; CHEMICAL REACTION KINETICS; ENERGY; ENZYME ANALYSIS; ENZYME KINETICS; ENZYME STRUCTURE; FOLATE METABOLISM; MATHEMATICAL COMPUTING; METHODOLOGY; MOLECULAR BIOLOGY; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULAR MODEL; PRIORITY JOURNAL; PROTEIN FUNCTION; PROTON TRANSPORT; QUANTUM CHEMISTRY; QUANTUM MECHANICS; REVIEW; SIMULATION; THEORETICAL STUDY; THERMODYNAMICS;

COMPUTER SIMULATION; HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTONS; QUANTUM THEORY; TETRAHYDROFOLATE DEHYDROGENASE;

EID: 1842839777     PISSN: 0959440X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.sbi.2004.03.008     Document Type: Review

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