Developing CHARMM compatible force fields for novel drug

With the costly drug development process and the development of computer technology, computer aided drug design has become popular in drug development. Molecular modeling plays a major role in the computer aided drug design process. Current Force Fields (CHARMM, AMBER, GROMACS, etc.) do not have parameter files containing information on the physical properties of newly developed / developing drug candidates, so it is not possible for newly developed drug candidates to perform computer based Molecular Dynamics simulation. The main objective of this work is to identify the novel GST-P1 inhibitor (C19H13N5O5) CHARMM compatible Force Field parameters, and then Molecular Dynamics Simulation to explore potential for a new drug. Since the enzyme inhibitor molecule has a large structure in part, it is not possible to obtain a physical result as a result of the parametrization process, so the molecule is divided into two small (chemically unbalanced) particles. The same procedure was repeated in both molecules, at the initial stage the molecular geometry was optimized to the MP2 / 3-21G * level. HF / 3-21G * SP energy is calculated in these parts by using optimized optimizing geometry and the part that can interact with the molecule and water molecule is calculated and then the optimal partial load configuration is calculated by means of QM / MM fit process. Finally, the bond and dihedral terms were calculated and a CHARMM compatible. Force Field was developed. The validation of the generated Force Field is achieved by Molecular Dynamics simulation. According to the acceptable RMSD value (<2.0 Å) obtained from simulation, it is seen that molecule is stable. Keywords: Moleculer dynamics, Quantum chemistry, Electronic structure calculations, Parametrisation.