Calculation of the transition state theory rate constant for a general reaction coordinate: Application to hydride transfer in an enzyme

Chemical Physics Letters

Volumn 418, Issue 1-3, 2006, Pages 268-271

  Watney, James B ^a   Soudackov, Alexander V ^a   Wong, Kim F ^a   Hammes Schiffer, Sharon ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL REACTIONS; ENZYMES; HYDROGEN; MOLECULAR DYNAMICS; PERTURBATION TECHNIQUES; RATE CONSTANTS;

CONVENTIONAL UMBRELLA SAMPLING; ENZYME DIHYDROFOLATE REDUCTASE; HYDRIDE TRANSFER; QUANTUM EFFECTS; TRANSITION STATE THEORY;

HYDRIDES;

EID: 30344437619     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2005.10.129     Document Type: Article

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32. Previously the EVB potential for DHFR was parameterized to fit the experimental forward and reverse hydride transfer rates using Eq. (2) [22,23]. A more rigorous treatment used presently in our group is to fit the experimental forward and backward rates using Eq. (15). The differences do not impact the qualitative analyses of this enzyme reaction.