3D structure building of protein, single template, and multi-template approach.

Molecular docking of protein-ligand using blind, local, induced-fit docking with Windows and Linux environment.

MD simulation of protein, protein-ligand, RNA, modified RNA, DNA-duplex, tRNA, and lipid bilayer system with protein.

MD simulation using AMBER software with force field parameter generation for the ligand or heteroatoms.

Visual molecular dynamics for image processing and publication-quality MD simulation movie generation.

Computational chemistry, geometry optimization, and HOMO and LUMO calculations.

For computational chemistry.

For computational chemistry.

Visualization and analysis of data.

Hp Z4 GPU based workstation
Lenovo ThinkSystem SR650 server with L40S GPU card