Research

Highlights

Vast and in-depth experience and hands-on knowledge of:

Molecular dynamics simulations:

AMBER, DESMOND and GROMACS

Free-energy Calculations

MMGBSA and MMPBSA

Structure-based and ligand-based drug design techniques

Molecular docking- GLIDE, AUTODOCK
Pharmacophore Modeling- Phase, Catalyst and PharmaGist
3D-QSAR- CoMFA-CoMSIA and CoRIA

Quantum mechanical methods

ORCA and Guassian

Linux system administration, Installation and maintaining High-Performance computing systems

Rocks Cluster Management and CentOS

Programming Languages

Python and BASH

Experimental techniques

UV-vis spectroscopy, HPLC analysis and 1D and 2D-NMR techniques (COSY, NOESY and ROESY)