PARAMATICA: A MATHEMATICA Package for Biomolecular Force Field Development

Popular biomolecular force fields (FF) such as AMBER, CHARMM, OPLS and GROMOS were designed, parameterized and continuously refined for main classes of biomolecules. Many research works deal with problems in which a novel residue, ligand or organic molecule is present in the system and thus researchers seek for new parameters that should be in agreement with the FF applied to other parts of the system. There are many alternative solutions for such problems but many of them provide general low quality parameters. A high quality receipt implies a high level of customization which is not a trivial task. In this work we review the current status of the PARAMATICA package that is designed for development of biomolecular FFs to new molecules.

کلیدواژه ها:

Conformational analysis ، CHARMM ، Parameterization ، Force Field