Edgar Nuñez Rojas
National Council of Science and Technology – UAM, Mexico
Title: Force field in molecular simulations, limitations, applications and perspectives in diffrent areas of science
Biography
Biography: Edgar Nuñez Rojas
Abstract
Physical properties of a molecular system are function of the interaction among molecules and atoms which form such system. These interactions are divided in two kinds, intramolecular and intermolecular. Intramolecular interactions describe the energetic contribution due to the interactions within the molecular structure, namely, bonds, angle bonds and torsions mainly; functions used for these interactions are harmonic potentials- a special mathematical models for the dihedral angle. Intermolecular potentials describe the energetic contribution of the interaction between atoms which belong to different molecules in a system, they are modeled with Lennard-Jones and Coulombic potential. In molecular simulations, the force field is essential. It is a mathematical function which includes all the energetic contributions mentioned above. Also, the force field is the set of parameters required for all the terms of the mentioned function (force constants for the harmonic, constants for the functions of the torsions, equilibrium distances and angles, Lennard-Jones parameters and electrical charges, etc.). Understanding the force field and its development has allowed the description, with some limitations, of the physical behavior of molecular systems and therefore, giving a predictive character to this methodology.