A comparison between steepest descent and non-linear conjugate gradient algorithms for binding energy minimization of organic molecules

Abstract The main intention of optimization is to bring about the “best” any model by prioritizing needs along with a given set constraints. There wide range problems, among which, unfortunately, problems that are formulated from nature not convex in nature. Solving non-convex quite trickier than conventional method derivatives. One such problem Computing minimum value binding free energy various molecules. Minimization molecule highly significant field Molecular mechanics which foundation computational biology. For molecule, refers amount needed separate an individual particle system particles or disseminate all system. significance it can be used compute lowest conformation, corresponds least Steric energy. Hence, this paper aims at computing organic molecules isolated conditions using steepest descent algorithm and conjugate gradient comparing them.