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By Luca Bertini, Maurizio Bruschi, Luca de Gioia (auth.), Markus Reiher (eds.)

"From the reviews:"

This e-book is targeted on computational molecular modeling and its functions in biology and is very useful in respects. First, the reader will get pleasure from huge but unique assurance of recent theoretical methods to the buildings, digital homes, and dynamical behaviour of peptides, metalloenzymes, bioinorganic platforms, proteins, and nucleic acids. additionally incorporated are first-class methods-oriented chapters excited by Qm/MM tools, Car-Parinello molecular dynamics, and classical dynamics of biomolecules close to transition states. moment, the writing and modifying are of uniformly prime quality. each one bankruptcy is a beneficial 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 an exceptional task of putting their very own paintings in a bigger context – whatever frequently now not accomplished in overview sequence. … total, this quantity constitutes a very good contribution to the subjects in present Chemistry sequence.

(Robert Q. Topper, Monmouth collage, JA076953F, 10.1021/ja076953f)

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Doltsinis NL, Kosov DS (2005) J Chem Phys 122:144101 170. Weiss H, Ahlrichs R, Haser M (1993) J Chem Phys 99:1262 171. Burcl R, Amos RD, Handy NH (2002) Chem Phys Lett 335:8 172. Dreuw A, Dunietz BD, Head-Gordon M (2002) J Am Chem Soc 124:12070 173. Reiher M, Kirchner B, Hutter J, Sellmann D, Hess BA (2004) Chem Eur J 10:4443 174. Adams MWW (1987) J Biol Chem 262:15054 175. Lemon BJ, Peters JW (1999) Biochemistry 38:12969 176. Lemon BJ, Peters JW (2000) J Am Chem Soc 122:3793 177. Bennett B, Lemon BJ, Peters JW (2000) Biochemistry 39:7455 178.

The Hohenberg–Kohn theorem [12] provides a rigorous framework for this approach. The first theorem assesses that a one-to-one map between the ground state wave function and the electron density exists through the external po- 34 L. Bertini et al. tential v(r) = – α Zα , |r – Rα | (17) where α runs over the number of nuclei of charges Zα with coordinates Rα . The total energy is written as a functional of the electron density ρ(r) E ρ(r) = F ρ(r) + v(r)ρ(r) dr , (18) where F[ρ(r)] is the unknown functional of the density.

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