CV
📄 View or Download CV Online
Objective
As a skilled theoretical and computational chemist with expertise in quantum and empirical methods, computer programming, and machine learning, I am committed to advancing the field of chemistry, with a focus on solving structural biology and biochemical problems.
Education
Ph.D. in Theoretical and Computational Chemistry
Indian Institute of Technology, Kanpur
2011 – 2017
Thesis: Molecular electrostatic potential topology for exploring lone pairs, lone pair-Ï€ interactions, and atoms in molecules
Supervisors: Prof. Shridhar R. Gadre and Prof. Nisanth N. Nair
M.Sc. in Chemistry
University of Hyderabad
2009 – 2011
CGPA: 7.83 | Thesis Grade: A | Rank: 3rd
B.Sc. Chemistry (Hons.)
Banaras Hindu University
2006 – 2009
Grade: 74% | Rank: 2nd
Work Experience
Research Associate Faculty
University of Maryland, Baltimore, USA
Nov 2024 – Present
Area of Research: Force field development and computational drug design
Supervisor: Prof. Alexander D. MacKerell Jr.
- Developing advanced computational models for drug discovery and biomolecular simulations
Postdoctoral Fellow
University of Maryland, Baltimore, USA
Sep 2022 – Oct 2024
Area of Research: Drude polarizable force field, Free Energy Estimation
Supervisor: Prof. Alexander D. MacKerell Jr.
- Contributed to the development of polarizable force fields for small molecules
- Developed SILCS-WATER method for ligand binding prediction in presence of water
Postdoctoral Research Scientist
University of Maryland, Baltimore, USA
Aug 2017 – Aug 2022
Area of Research: QM/MM molecular dynamics and classical force field optimization
Supervisor: Prof. Alexander D. MacKerell Jr.
- Developed hybrid quantum-classical (QM/MM) MD simulation techniques
- Developed optimization methods for CHARMM force field parameters
Teaching Experience
- Teaching Assistant, Chemical Science, IIT Kanpur — Jan–Apr 2015
- Teaching Assistant, Basic Physical Chemistry, IIT Kanpur — Jan–Apr 2014
- Teaching Assistant, Basic Physical Chemistry, IIT Kanpur — Jan–Apr 2013
- Instructor, Advanced Quantum Chemistry, School of Pharmacy, University of Maryland — Jan–Apr 2022
Professional Achievements
- IAS Summer Research Fellowship, IISER Trivandrum, 2010
- CSIR-JRF Chemical Science (All India 57th Rank), Dec 2010
- GATE Chemistry (All India 48th Rank), 2011
- CSIR-SRF, Chemical Science, 2013
- Best Poster Presentation Award, TCS-2014, NCL Pune, 2014
- Research Project, Hunan Normal University, China (CGF Award), 2014
- MQM2016 Conference, Sweden (DST funded), 2016
Skills
- Strong foundation in quantum chemistry, molecular dynamics, QM/MM
- Numerical analysis and algorithm development
- Programming: Fortran, Python, C++, Shell scripting
- HPC, parallel programming, version control
- Experienced with software like CHARMM
- Exposure to machine learning methods and deployment
- Effective teaching and mentoring
- Strong verbal and written communication
Research Projects & Collaborations
- Direct binding inhibitors of hypoxia-induced factor (HIF) with Prof. Gregg Semenza (Nobel Laureate), Johns Hopkins University — 2020
- QTAIM and electrostatic potential phase diagrams for water clusters with Prof. Samantha Jenkins, Hunan Normal University — 2014
- Graphite Oxide/Sulfonated Polystyrene Nanocomposite with Prof. Tushar Jana, University of Hyderabad — 2011
- Strain effects on aromatic rings with metallic substitution with Prof. E.D. Jemmis, IISER Trivandrum — 2010
Conferences & Workshops
- Oral presentation, ACS Fall 2024, Denver, CO, USA
- Oral presentation, ACS Spring 2023, Indianapolis, IN, USA
- Poster selected for SciMix, ACS Spring 2023, Indianapolis
- Oral, Tinker Software Developer Workshop, NIH, 2022
- Poster, ISQBP President’s Meeting, Online, 2021
- Poster, ACS Spring 2020, Online, 2020
- Oral, CHARMM Mini Meeting, NIH, 2020
- Poster, Biophysical Society Meeting, Baltimore, 2019
- Oral, IUPAP Conference on Computational Physics, IIT Guwahati, 2015
- Posters at: NCL Pune, IISER Mohali, BARC Mumbai, IIT Kanpur, and Hunan Normal University (2013–2014)
Patents
- U.S. Provisional Patent: #63/669,986
Direct-binding dual inhibitors of hypoxia-inducible factor 1 (HIF-1) and HIF-2, July 11, 2024
Reviewed Journals
- J. Chem. Theory Comput. (1)
- J. Phys. Chem. (2)
- J. Comput. Chem. (1)
- J. Comp. Aided Mol. Des. (1)
- J. Mol. Model (1)
- Front. Chem. (1)
- Molecules (6)
- Pharmaceutics (1)
- DDC (1)
Outreach Activities
- Webinar on SILCS-WATER (2024): Watch on YouTube
- TA and Core Member, Advanced Molecular Dynamics Summer School, IISER Pune & Kathmandu University — 2021
- TA and Resource Person, Winter School on Electronic Structure and MD, Kathmandu University — 2020
- Organizer, FFParam Workshop, UMB — 2019
- Mentor, High-school Science Intern, Montgomery County Public Schools — 2020–2021
- PR Secretary, Indian Association at UMB — 2018–2019
Software Packages
- FFParam: GUI-assisted force field parameterization tool (Copyright UMB)
- DAMQT: Electron density and electrostatic potential analyzer
- pyDGenFF: Generator for Drude FF parameters
- SILCS-WATER: Plugin for water mapping in protein-ligand binding (UMB)
- CHARMM-PSI4: Interface for QM/MM simulations