Molecular mechanism of HIV-1 integrase inhibition by Raltegravir proposed by using of molecular modeling approaches Thèse présentée et soutenue à Cachan le 26 octobre 2012 devant le jury composé de : Philippe CUNIASSE Directeur de Recherche Rapporteur/President Florent BARBAULT Maitre des Conférences Rapporteur Liliane MOUAWAD Chargé de Recherche Examinatrice Luba TCHERTANOV Directrice de Reche...

NDM-1 (New Delhi metallo-?-lactamase 1) is an enzyme that is carried in certain gram negative

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Flotation is the single most important method of mineral processing and is widely used for the concentration of metal ores, industrial minerals, and coals. Several investigations were carried out during the last century, and the flotation literature was immense, particularly on selective collectors and their interaction mechanisms on sulfide, oxide, and silicate minerals. However, it is often d...

This paper presents results from Monte Carlo (MC) and molecular dynamics (MD) simulations on the shear-induced longranged alignment of cylindrical micelles in thin films. The surfactant is represented on a lattice and the shear flow is simulated via incorporation of a shear-induced potential energy term within the acceptance criteria in the MC simulations. The MD simulations are conducted on a ...

Model reduction is an important systems task with a long history in traditional chemical engineering modeling. We discuss its interplay with modern data-mining tools (such as Local Feature Analysis and Diffusion Maps) through illustrative examples, and comment on important open issues regarding applications to large systems arising in molecular/atomistic simulations.

The comparison and detection of the commonalities and differences in multiple structural ensembles is an important step in the use of molecular simulations to gain insight into the conformation and dynamics of complex biomacromolecules. While the average structure is often employed as the representative of an ensemble of structures in such comparisons, dynamic molecular systems with multiple co...

Direct injection of liquid CO2 into the ocean has been proposed as one method to reduce the emission levels of CO2 into the atmosphere. When liquid CO2 is injected (normally as droplets) at ocean depths >500 m, a solid interfacial region between the CO2 and the water is observed to form. This region consists of hydrate clathrates and hinders the rate of dissolution of CO2. It is, therefore, exp...

A continuum-based elastic micromechanics model is developed for silica nanoparticle/polyimide composites with various nanoparticle/polyimide interfacial treatments. The model incorporates the molecular structures of the nanoparticle, polyimide, and interfacial regions, which are determined using a molecular modeling method that involves coarse-grained and reversemapping techniques. The micromec...