SIMULATING METALLOENZYMES

The initial work of Warshel, Hwang and Aqvist [50a] for PT in water and in carbonic anhydrase (a zinc metalloenzyme) reported FERs simulated in two ways. First, the autodissociation in water catalysed by a metal ion was studied using explicit Zn +, Mg +, Ca + and Na+ cations. Second, the energy of the product diabatic curve (for the ionic VB structure) was shifted vertically in order to change... 

Olsson, M. H. M., Siegbahn, P. E. M., Waeshel, a. (2003) Simulating large nuclear quantum mechanical corrections in hydrogen atom transfer reactions in metalloenzymes, J. Biol. Inorg. Chem. 9, 96-99. 

David Case grew up in Ohio and did undergraduate studies at Michigan State University. He received a PhD in chemical physics from Harvard and has held faculty positions at the University of California, Davis, The Scripps Research Institute, and Rutgers University. His work centers on molecular dynamics (MD) simulations of proteins, nucleic acids, and carbohydrates, and he is the leader of the development team for the Amber suite of computer codes (see http //ambermd.org/). Current research interests include interpretation of nuclear magnetic resonance (NMR) results on biomolecules, the structures and mechanisms of metalloenzymes, and the development of implicit solvent models for biochemical simulations. More details are available at http //casegroup.rutgers.edu. 

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