By Luca Bertini, Maurizio Bruschi, Luca de Gioia (auth.), Markus Reiher (eds.)
"From the reviews:"
This booklet is targeted on computational molecular modeling and its functions in biology and is very precious in respects. First, the reader will take pleasure in extensive but specific insurance of recent theoretical techniques to the buildings, digital homes, and dynamical behaviour of peptides, metalloenzymes, bioinorganic structures, proteins, and nucleic acids. additionally integrated are very good methods-oriented chapters involved in Qm/MM equipment, Car-Parinello molecular dynamics, and classical dynamics of biomolecules close to transition states. moment, the writing and enhancing are of uniformly prime quality. each one bankruptcy is a priceless and well timed aspect of access to the literature of the subfield of computational chemistry that's being coated. a few chapters concentrate on the authors’ personal contributions, while others are broader and extra inclusive in scope, yet all are super well-written and the authors do a good activity of putting their very own paintings in a bigger context – anything frequently no longer accomplished in assessment sequence. … total, this quantity constitutes a superb contribution to the themes in present Chemistry sequence.
(Robert Q. Topper, Monmouth college, JA076953F, 10.1021/ja076953f)
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Additional info for Atomistic approaches in modern biology: from quantum chemistry to molecular simulations
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In fact, even though calculations carried out on model systems including also a few aminoacids not directly bound to the metal clusters have been reported [112, 113], most theoretical investigations of hydrogenases active site have been carried out using relatively small models in which the cysteine residues coordinated to the metal ions have been modeled by H or CH3 groups. The extension of small models to include effects due to steric constraints and electrostatic effects imposed by the protein environment is expected to be crucial to clarify key issues in hydrogenase chemistry.