MOLECULAR DYNAMICS: BASIC STUDY

Molecular mechanics (MM) these days tends to be concerned only with prediction of local minima on molecular potential energy surfaces. QSAR properties are often calculated in order to assist high-volume screening studies in pharmaceuticals applications. Should we want to study the motions of the molecule, all that would be needed would be to investigate the normal modes of vibration (which can be obtained from the hessian). MM does not take account of zero point vibrations and the calculations refer to a molecule at 0 K, when it is completely at rest. Workers in the modeling field often refer to MM as energy minimization. Molecular modeling is readily available for QSAR studies, pharmacophore studies. Its implementation can be for the design of vaccine, and drugs for therapeutic use.