STUDYING MOLECULAR INTERACTION VIA ENHANCED MOLECULAR DYNAMICS SIMULATIONS

摘要

A method is disclosed for enhancing the simulation of the interaction between at least a first and a second molecular system, the interaction resulting from actual attraction and repulsion forces between the at least a first and a second molecular system. The method comprises applying an additional virtual electrostatic force between the at least a first and a second molecular system, which force has a functional form of the type of a modulated electrostatic interaction.