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 valuable in respects. First, the reader will take pleasure in huge but distinctive assurance of recent theoretical ways to the buildings, digital houses, and dynamical behaviour of peptides, metalloenzymes, bioinorganic structures, proteins, and nucleic acids. additionally integrated are very good methods-oriented chapters concerned about 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 worthwhile 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 tremendous well-written and the authors do an excellent task of putting their very own paintings in a bigger context – whatever usually no longer completed in assessment sequence. … total, this quantity constitutes a good contribution to the themes in present Chemistry sequence.

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

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**Additional resources for Atomistic approaches in modern biology: from quantum chemistry to molecular simulations**

**Example 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 .

All distances and angles in ˚ A and degree 30 L. Bertini et al. 4 degrees. These effects can be rationalized in light of the analysis of the highest occupied molecular orbital (HOMO) of the two model complexes [179]. The ﬁrst bond length increase can be accounted for by observing that in a-CO a d-orbitals Fe – Fe antibonding combination is found, which becomes bonding in a. Regarding the Fe – C bond length increase, the HOMO analysis does not give a clear explanation. In both a-CO and a the HOMO has a d-Fe-p-C orbital combination with antibonding character, which is stronger for a-CO, according to the overlap population.

A-CO and a have S0 1A ground state with global Cs minimum geometry (Fig. 8). The analysis of the optimized geometries for a-CO and a reveals some important differences between the two structures. The Fe-Fe internuclear disA going from a-CO to a. 067 ˚ Fig. 8 Structure of a and a-CO ground states. All distances and angles in ˚ A and degree 30 L. Bertini et al. 4 degrees. These effects can be rationalized in light of the analysis of the highest occupied molecular orbital (HOMO) of the two model complexes [179].