Titlebook: Marco Antonio Chaer Nascimento; A Festschrift from T Fernando R. Ornellas,Maria João Ramos Book 2014 Springer-Verlag Berlin Heidelberg 2014

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丰富

Structure and electronic properties of hydrated mesityl oxide: a sequential quantum mechanics/molec analysis of the role played by water in the MOx . equilibrium and the electronic absorption spectrum. Results for the structure of the MOx–water solution, free energy of solvation and polarization effects are also reported. Our main conclusion was that in gas-phase and in low-polarity solvents, the

hypertension

Diatribe

CompASM: an Amber-VMD alanine scanning mutagenesis plug-in,cs of hot spots in protein complexes. In this work, we present a computational approach that allows performing such type of analysis based on the molecular mechanics/Poisson– Boltzmann surface area method. This computational approach has been used largely in the past and has proven to give reliable

Biomarker

originality

Methods of continuous translation of the origin of the current density revisited,agnetic fieldinduced electronic current density, are reviewed. The connections among apparently unrelated philosophies (Geertsen propagator methods, Keith-Bader continuous set of gauge transformations, and analytical reformulation by Lazzeretti, Malagoli, and Zanasi) are emphasized, and a unitary th

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感激小女

Mri485

Effects of mutations on the absorption spectra of copper proteins: a QM/MM study,lue becomes red. Electrostatic and polarization effects of the macromolecular environment on the chromophore are taken into account using original techniques. Principal transitions are analyzed by mean of natural transition orbitals.

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