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Modeling of copper(II) complexes with the SIBFA polarizable molecular mechanics procedure. Application to a new class of HIV-1 protease inhibitors

Article Abstract:

The molecular characteristics responsible for the stability of complexes as exemplified by C1 and C2, made out from dimers of a n-amido linked pyridine and a C-amido-linked quinoleine are presented. Step by step calibration of SIBFA polarizable molecular mechanics procedure is investigated and compared to their concomitant influences on the ab-initio-computed molecular electrostatic potential.

Molecular dynamics, Copper

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Local quantum critical pointy in the pseudogap Anderson model: Finite-T dynamics and omega/T scaling

Article Abstract:

The pseudogap Anderson impurity model's finite-T dynamics, as embodied in the single particle spectrum, in the vicinity of the symmetric quantum critical point (QCP) separating generalized Fermi liquid and local moment phases is investigated. A key result of the study is that pure omega/T scaling obtains at the QCP, where the Kondo resonance has collapsed.

Chemical equations

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Generating conformations for two zinc-binding sites of HIV-1 nucleocapsid protein from random conformations by a hierarchical procedure and polarizable force field

Article Abstract:

The 18-residue Zn-finger of the HIV-1 nucleocapsid protein is focused with a CCHC core and its Cys28/His (CCHH) mutant. The CCHC finger simulations yield structure deviating by 3.5 degreeA rms from the targeted NMR conformations, rms deviations from 2.2 to 3 degreeA are obtained for the CCHH finger.

Usage, Proteins, Zinc, Density functionals, Density functional theory, Oligopeptides

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