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

ISBN-10: 3540380825

ISBN-13: 9783540380825

"From the reviews:"

This publication is targeted on computational molecular modeling and its purposes in biology and is very necessary in respects. First, the reader will take pleasure in extensive but unique insurance of recent theoretical techniques to the buildings, digital homes, and dynamical behaviour of peptides, metalloenzymes, bioinorganic structures, proteins, and nucleic acids. additionally incorporated are first-class methods-oriented chapters concerned about 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. each one bankruptcy is a necessary and well timed element 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 an outstanding task of putting their very own paintings in a bigger context – whatever frequently now not completed in overview sequence. … total, this quantity constitutes a good contribution to the themes in present Chemistry sequence.

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

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**Sample text**

Let us deﬁne the parameter dependent Hamiltonian operator Hλ as Hλ = T + Vλ + λVee , (21) where 0 ≤ λ ≤ 1 is called interelectronic coupling-strength parameter. For λ = 1 we have the real interacting system, and Vλ=1 is the usual electronnucleus potential such that V = ΣiN v(r i ). The λ = 0 case corresponds to the non-interacting system in which Vλ=0 is such that the electron density ρ(r)λ=0 = ρ(r)λ=1 . The exact ground state kinetic energy T[ρ(r)] of the real interacting system (λ = 1) can be expressed as a natural orbitals (NO) expansion, but it can be approximated with the exact ground state kinetic energy TS [ρ(r)] of the Quantum Chemical Investigations of Metalloenzymes 35 non-interacting system: ∞ ni φiNO T ρ(r) = i=1 ∇ 2 NO φi – ≈ 2 N φi – i=1 ∇2 φi = TS ρ(r) , 2 (22) where the natural orbitals φiNO are eigenvectors of the one-electron density matrix, with the orbital occupation numbers 0 ≤ ni ≤ 1 and with the total number of electron N = Σi∞ ni .

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Liu Z-P, Hu P (2002) J Am Chem Soc 124:5175 89. van der Vlugt JI, Rauchfuss TB, Whaley CM, Wilson SR (2005) J Am Chem Soc 127:1601 90. Gloaguen F, Lawrence JD, Rauchfuss TB, Benard M, Rohmer MM (2002) Inorg Chem 41:6573 91. Bruschi M, De Gioia L, Zampella G, Reiher M, Fantucci P, Stein M (2004) J Biol Inorg Chem 9:873 92. Tye JW, Darensbourg MY, Hall MB (2006) Inorg Chem 45:1552 93. Jensen F (1998) Introduction to computational chemistry. Wiley 94. van der Vlugt JI, Rauchfuss TB, Whaley CM, Wilson SR (2002) Chem Eur J 8:4037 95.

### Atomistic approaches in modern biology: from quantum chemistry to molecular simulations by Luca Bertini, Maurizio Bruschi, Luca de Gioia (auth.), Markus Reiher (eds.)

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