Molecular Modeling and Dynamics of Bioinorganic Systems
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Overview
A unique selection of papers on the most recent progress in the modelling of biological molecules containing metal ions.
New approaches and techniques in this field are allowing researchers to discuss structures, electronic properties and reaction mechanisms of metalloproteins on the basis of computational studies. The book discusses different approaches in the development of new force fields and their application to the computation of the structures, electronic properties and dynamics of bioinorganic compounds as well as quantum mechanical and integrated QM/MM methods for understanding the function of metalloenzymes and the calculation of electrostatic interactions.
Synopsis
A unique selection of papers on the most recent progress in the modelling of biological molecules containing metal ions.
New approaches and techniques in this field are allowing researchers to discuss structures, electronic properties and reaction mechanisms of metalloproteins on the basis of computational studies. The book discusses different approaches in the development of new force fields and their application to the computation of the structures, electronic properties and dynamics of bioinorganic compounds as well as quantum mechanical and integrated QM/MM methods for understanding the function of metalloenzymes and the calculation of electrostatic interactions.
Booknews
Twenty papers review new approaches based on force fields and their application to computing the structures, electronic properties, and dynamics of bio-inorganic compounds; discuss quantum chemical and integrated QM/MM methods for comparing electrostatic interactions; and evaluate their importance for enzyme reaction mechanisms and experimental studies. Among the specific topics are the solution structures of proteins containing paramagnetic metal ions, the computational analysis of inorganic and bio-inorganic nickel complexes, the effective crystal field method for incorporating transition metals into molecular mechanics, semi-empirical MO calculations on enzyme reaction mechanisms, and copper (II) and zinc (II) complexes of peptides as models for collagenase inhibitors. Reproduced from typescripts, some double spaced. Annotation c. by Book News, Inc., Portland, Or.