I am a computational chemist aspiring to apply my knowledge to drug design and discovery projects. I am currently working on identifying antiviral drugs for Hepatitis B specifically targetting viral capsids and leading various structure-based drug design projects for Conifer Point Pharmaceuticals LLC.
I played a key role in developing a no cost, globally-accessible web portal that can facilitate discovery of novel drug leads for tight binding protein-ligand complexes from commercially-available small molecule libraries. It integrated an interface that allowed intuitive, seamless access to current docking software and large virtual chemical libraries and a supercomputer resource managed by the Texas Advanced Computing Center (TACC). Using the web-portal and in-vitro biochemical methods, our team identified five new chemical entities (NCEs) that inhibited dengue protease NS2B-NS3 (a protein essential for viral replication) competitively and obtained a U.S. Patent for them. (https://www.google.com/patents/US20150141521)
Structure-Based Drug Design (SBDD)
Virtual Screening Methods
Homology Model Building
Free Energy Calculations
Quantitative Structure and Activity Relationship (QSAR)
Fragment-Based Drug Design (FBDD).
Molecular Dynamics (MD)/Monte Carlo Simulations (MC)
Quantum Mechanical/Molecular Mechanics (QM/MM) Modeling
Electronic Structure Calculations