By Luca Bertini, Maurizio Bruschi, Luca de Gioia (auth.), Markus Reiher (eds.)
"From the reviews:"
This ebook is concentrated on computational molecular modeling and its functions in biology and is very valuable in respects. First, the reader will take pleasure in vast but targeted assurance of contemporary theoretical techniques to the buildings, digital houses, and dynamical behaviour of peptides, metalloenzymes, bioinorganic structures, proteins, and nucleic acids. additionally incorporated are first-class methods-oriented chapters interested in Qm/MM equipment, Car-Parinello molecular dynamics, and classical dynamics of biomolecules close to transition states. moment, the writing and modifying are of uniformly top of the range. every one bankruptcy is a priceless and well timed aspect of access to the literature of the subfield of computational chemistry that's being lined. 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 superb activity of putting their very own paintings in a bigger context – anything frequently now not completed in assessment sequence. … total, this quantity constitutes an exceptional contribution to the subjects in present Chemistry sequence.
(Robert Q. Topper, Monmouth collage, JA076953F, 10.1021/ja076953f)
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"From the reviews:"This e-book is targeted on computational molecular modeling and its purposes in biology and is especially useful in respects. First, the reader will take pleasure in vast but particular assurance of recent theoretical ways to the buildings, digital homes, and dynamical behaviour of peptides, metalloenzymes, bioinorganic platforms, proteins, and nucleic acids.
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Additional info for Atomistic approaches in modern biology: from quantum chemistry to molecular simulations
Holm RH, Solomon EI (2004) Thematic issue: Biomimetic inorganic chemistry. Chem Rev 104:347 2. Koch W, Holthausen MC (2002) A Chemist’s guide to density functional theory. Wiley, second edition 3. Niu S, Hall MB (2000) Chem Rev 100:353 4. Siegbahn PEM, Blomberg MRA (2000) Chem Rev 100:421 5. Lovell T, Himo F, Han W-G, Noodleman L (2003) Coord Chem Rev 238-239:211 6. Friesner RA, Baik M-H, Gherman BF, Guallar V, Wirstam M, Murphy RB, Lippard SJ (2003) Coord Chem Rev 238-239:267 7. Ziegler T, Autschbach J (2005) Chem Rev 105:2695 8.
The form of εxc represents the main feature of a given DFT functional and therefore also its reliability and limitations. When εxc is that of the homogeneous electron gas, one obtains the simplest approximation to the exact Exc called local-density-approximation (LDA) functional. In LDA the εxc is a function only of the density, but this approximation can be improved by including the explicit dependence on the ∇ρ(r) (generalized gradient approximation, GGA) or on the kinetic energy (meta-GGA functionals ).
This will also need further studies to evaluate and improve the reliability of DFT functionals in properly describing relative stabilities of low and high spin species. As for [Fe] hydrogenases, the investigation of the role of the [Fe4 S4 ] moiety on the catalytic properties of the [2Fe]H cluster has started to be addressed only very recently and is still largely incomplete. The examples discussed in this review also show that both the investigation of small and large models is necessary to obtain a clear picture of the chemistry of complex molecular systems such as hydrogenases.