La importancia de la metodología en el desarrollo de campos de fuerza utilizados en Dinámica Molecular

Alexander  Pérez de la Luz

Alexander Pérez de la Luz Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa

Abstract

Currently, simulations of systems with a large number of atoms are carried out, this has allowed us to have a better understanding of the physicochemical phenomena, giving a better understanding of the molecular factors involved in the different systems. This article describes in practical terms the importance of developing methodologies that allow improving the force fields used in Molecular Dynamics. Molecular simulation has become a valuable tool in the compression of molecular ordering where molecular interactions can be relevant, such as: the miscibility between liquids of different chemical compositions, the solubility of solids in aqueous media or organic solvents as in the case of the drugs, the study of physical phenomena such as absorption and adsorption, the folding of small biomolecules, among others.

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