QM/MM and SCRF studies of the ionization state of 8-methylpterin substrate bound to dihydrofolate reductase: Existence of a low-barrier hydrogen bond

Journal of Molecular Graphics and Modelling

Volumn 18, Issue 1, 2000, Pages 42-49

  Cummins, Peter L ^a   Gready, Jill E ^a  

^a Biology and Environment   (Australia)

Author keywords

Dielectric constant; Dihydrofolate reductase; Free energy; Hydrogen bonds; Ion pair; Low barrier hydrogen bond; QM MM; SCRF

Indexed keywords

FREE ENERGY; HYDROGEN BONDS; MOLECULAR DYNAMICS; PERMITTIVITY; PROTONS; QUANTUM THEORY; CATALYSIS; COMPUTATIONAL METHODS; COMPUTER SIMULATION; IONIZATION; PERTURBATION TECHNIQUES; REACTION KINETICS;

MOLECULAR MECHANICS;

ENZYMES;

8 METHYLPTERIN DERIVATIVE; CATION; DIHYDROFOLATE REDUCTASE; GLUTAMIC ACID; PROTON; PTERIN DERIVATIVE; REDUCED NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE; UNCLASSIFIED DRUG;

ANALYTIC METHOD; ARTICLE; CHEMICAL STRUCTURE; DIELECTRIC CONSTANT; ENZYME BINDING; ENZYME KINETICS; HYDROGEN BOND; ION TRANSPORT; IONIZATION; MECHANICS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PRIORITY JOURNAL; QUANTUM MECHANICS; SELF CONSISTENT REACTION FIELD;

FREE ENERGY PERTURBATION (FEP) METHOD; MOLECULAR MECHANICS (MM); SELF-CONSISTENT REACTION FIELD (SCRF) METHOD;

EID: 0034351147     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1093-3263(00)00034-6     Document Type: Article

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