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Los electrodos modificados químicamente son sustratos conductores recubiertos con una película delgada que les confiriere propiedades funcionales de interés: electrocatálisis, electrocromismo, protección de la corro...

We present a study of the microscopic dynamics of water trapped in reverse non-ionic micelles by means of a series of molecular dynamics simulations. The analysis of the effects of micellar confinement on spectroscopical...

CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and widely used molecular simulation program. It has been developed over the last three decades with a primary focus on molecules of biological inte...

Adequate initial configurations for molecular dynamics simulations consist of arrangements of molecules distributed in space in such a way to approximately represent the system's overall structure. In order that the simu...

Adsorptive separation is very important in industry. Generally, the process uses porous solid materials such as zeolites, activated carbons, or silica gels as adsorbents. With an ever increasing need for a more efficient...

Fil: Pierdominici Sottile, Gustavo. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina. En el presente trabajo se utilizó un método mixto clásico-cuántico para estudiar la etapa determi...

AutoDock Vina, a new program for molecular docking and virtual screening, is presented. AutoDock Vina achieves an approximately two orders of magnitude speed-up compared with the molecular docking software previously dev...