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Quantum mechanical and molecular dynamics simulations of ureases and Zn β‐lactamases
Author(s) -
Estiu Guillermina,
Suárez Dimas,
Merz Kenneth M.
Publication year - 2006
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20411
Subject(s) - bimetallic strip , molecular dynamics , chemistry , ion , zinc , function (biology) , chemical physics , computational chemistry , catalysis , biochemistry , biology , genetics , organic chemistry
Herein we briefly review theoretical contributions that have increased our understanding of the structure and function of metallo‐β‐lactamases and ureases. Both are bimetallic metalloenzymes, with the former containing two zinc ions and the latter containing two nickel ions. We describe the use of several different methodologies, including quantum chemical calculations, molecular dynamic simulations, as well as mixed QM/MM approaches and how they have impacted our understanding of the structure and function of metallo‐β‐lactamases and ureases. © 2006 Wiley Periodicals, Inc. J Comput Chem 27: 1240–1262, 2006