POINT-CHARGE DETERMINATION METHOD FOR COARSE-GRAINING MOLECULE SIMULATION

摘要

PPROBLEM TO BE SOLVED: To provide a point-charge determination method for a coarse-graining molecule simulation by which a molecule simulation can be executed speedily and highly precisely by using a coarse-graining model. PSOLUTION: This point-charge determination method comprises: an electrostatic potential determination step 2 of calculating spatial distribution of electrostatic potential on the Van der Waals surface by quantization chemical calculation; a coarse-graining step 3 of reducing units constituting molecules or molecular aggregate by making two or more atom consisting the molecules or molecular aggregates into roughly visualized particles; an approximate electrostatic potential calculation step 5 of calculating the spatial distribution of the electrostatic potential from coordinates of the roughly visualized particles and the point-charge; a residual calculation step 6 of calculating residual by comparing the electrostatic potential by quantization chemistry with the approximate electrostatic potential by the point-charge and an electric charge optimization step 7 for determining convergence of the residual and adjusting a value of the point-charge so that the residual is reduced. PCOPYRIGHT: (C)2007,JPO&INPIT