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 purposes in biology and is very beneficial in respects. First, the reader will take pleasure in vast but distinct assurance of recent theoretical methods 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 eager 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 beneficial 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 frequently no longer completed in evaluate sequence. … total, this quantity constitutes a great contribution to the themes in present Chemistry sequence.
(Robert Q. Topper, Monmouth collage, JA076953F, 10.1021/ja076953f)
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Extra info for Atomistic approaches in modern biology: from quantum chemistry to molecular simulations
The S1 1A and S3 1A d-CO excited states are characterized by the one-electron excitation HOMO → LUMO (37a ) and HOMO → LUMO+1 (68a ), respectively. These virtual MOs possess antibonding combinations with respect to both Fe – C bonds of two CO trans to the µ-CO. In the case of the LUMO + 1 the combination in which Table 3 Computed energies for a-CO and a (in hartree). 0011 d state S0 1A S1 1A S2 1A Quantum Chemical Investigations of Metalloenzymes 31 the anti CO in trans has an higher weight, while the opposite happens for the LUMO.
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Electronic and molecular properties of the H-cluster model, geometry optimization and electronic structure calculations have also been carried out on models soaked in the COSMO polarizable continuum medium  characterized by dielectric constants equal to 4 and 40 (from hereafter in the labels of complexes a subscript is used to indicate the value of the environment), which are values commonly used to describe protein environment [150–152]. Geometry optimisations have been carried out with the TURBOMOLE suite of programs  in connection with the resolution of the identity technique (RI) [17, 18], using the BP86 functional [23, 24] and an all-electron valence triple-ζ basis set with polarization functions on all atoms .