生化学と薬理学: オープンアクセス
オープンアクセス

概要

An Optimization Model of Molecular Voronoi Cells in Computational Chemistry

Jiapu Zhang

In computational chemistry or crystallography, we always meet the problem that requires distributing N particles in one square unit with the minimal neighbor distance. Sometimes this problem is with special or complex constraints. This short article will build a molecular optimization model for the problem, and then will show one example of the application of this model