Organic molecular structure optimization with simulated annealing method

Abstract

Molecular mechanics (MM) is an efficient computational technique for predicting plausible conformation for large scale molecules. However, since most of the MM-based methods introduce a simple function minimization technique such as the Newton-Raphson method, only locally optimal solution can be obtained. This paper presents a new method for molecular structure optimization using the simulated annealing (SA) method to obtaining globally optimal solutions. Through the comparative experiments, we confirmed that the optimal molecular structures are predicted from freely chosen initial structures.