Probing the electrostatics of active site microenvironments along the catalytic cycle for escherichia coli dihydrofolate reductase

Journal of the American Chemical Society

Volumn 136, Issue 29, 2014, Pages 10349-10360

  Liu, C Tony ^a   Layfield, Joshua P ^b   Stewart, Robert J ^a   French, Jarrod B ^c   Hanoian, Philip ^a   Asbury, John B ^a   Hammes Schiffer, Sharon ^b   Benkovic, Stephen J ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

^b UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

^c STONY BROOK UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; DISSOCIATION; ELECTRIC FIELDS; ENZYME ACTIVITY; ESCHERICHIA COLI; HYDRIDES; HYDROGEN BONDS; LIGANDS; MOLECULAR DYNAMICS; MOLECULAR MODELING; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

CATALYTIC ENVIRONMENT; DIHYDROFOLATE REDUCTASE; HYDROGEN BONDING INTERACTIONS; MOLECULAR DYNAMICS TRAJECTORIES; QUANTUM MECHANICAL/MOLECULAR MECHANICAL CALCULATIONS; SPECTROSCOPIC TECHNIQUE; VIBRATIONAL FREQUENCY SHIFT; VIBRATIONAL STRETCHING FREQUENCY;

PROBES;

DIHYDROFOLATE REDUCTASE; NITRILE; SOLVENT; THIOCYANATE; ESCHERICHIA COLI PROTEIN; MOLECULAR PROBE; THIOCYANIC ACID DERIVATIVE;

ARTICLE; CARBON NUCLEAR MAGNETIC RESONANCE; CATALYSIS; CONFORMATIONAL TRANSITION; DECOMPOSITION; ENVIRONMENTAL CHANGE; ENZYME ACTIVE SITE; ENZYME CONFORMATION; ESCHERICHIA COLI; HYDRATION; HYDROGEN BOND; LIGAND BINDING; QUANTUM MECHANICS; STATIC ELECTRICITY; CHEMISTRY; ENZYMOLOGY; INFRARED SPECTROSCOPY; KINETICS; MOLECULAR DYNAMICS; MOLECULAR PROBE; NUCLEAR MAGNETIC RESONANCE; QUANTUM THEORY; X RAY CRYSTALLOGRAPHY;

CATALYTIC DOMAIN; CRYSTALLOGRAPHY, X-RAY; ESCHERICHIA COLI; ESCHERICHIA COLI PROTEINS; HYDROGEN BONDING; KINETICS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR PROBES; NUCLEAR MAGNETIC RESONANCE, BIOMOLECULAR; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; STATIC ELECTRICITY; TETRAHYDROFOLATE DEHYDROGENASE; THIOCYANATES;

EID: 84904878087     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja5038947     Document Type: Article

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