Chemical Risk Assessment, Computational
Chemistry & Biology, Informatics (Bio & Chemi-informatics), predictive toxicology, Data
Science, Environmental Sustainability, Incubation, Innovation, & Entrepreneurship
[Currently working in the broad area of research focusing on predictive
toxicology, risk characterization & assessment, environmental technologies
for pollution abatement & waste management, bioenergy, Fostering translational research, and
technology development to support entrepreneurship, startups, and industries.]
- Developing
innovative predictive approaches to address toxicological issues to
fortify health and environmental safety by implementing the principles of
3Rs (Replacement, Reduction and, Refinement).
- Understanding
interactions and predicting the toxicity of biological systems and
toxicological pathways using multi-resolution computational approaches.
- Cheminformatics
approaches for toxicity prediction and developing toxicology databases
& tools for toxicology data analytics and dissemination.
- Translational
bioinformatics and toxicogenomic for understanding adverse outcome
pathway/toxicity and biomarker discovery.
- Developing
In silico platform for safety/toxicity testing of chemicals,
APIs, and drugs.
- Toxicological database development and dissemination.
- Providing services on computational predictive toxicology to the industries.
- Fostering translation research and technology development to support
entrepreneurship, startups and industries.
R&D
Experience
Sr. Principal
Scientist:
Computational Toxicology Facility, CSIR-IITR, Till date
Principal Investigator:
DSIR-CRTDH-IITR-Environmental Monitoring Intervention Hub, 2019-Till date
Nodal Scientist: BIRAC-BIONEST-IITR, Centre
for Innovative and Translational Research (CITAR), CSIR-IITR, 2020-Till date
Ø 23+
years R&D experience, with a strong record of devising
high-impact programmes
·
Computational
Chemistry: Electronic structure calculations using conventional Ab initio and
Density Functional Theoretical (DFT) based methods and hybrid QM/MM and QM/QM
approach.
·
Computational
Biology: Multiscale Modeling - Applications of molecular mechanics/molecular
dynamics methods to Nanomaterials and Biomolecules.
·
Computational
Toxicology, Developing descriptors for predictive QSAR/QSTR, and Nano-toxicity,
supramolecular chemistry, molecular solvation & charge transfer
·
Translational
R&D: Bioenergy, Catalysis, Ionic liquid discovery
·
Cheminformatics
and Translational Bioinformatics
· Technology development for environmental pollution abatement
· Developing an ecosystem for entrepreneurship and startups
Principal Scientist (2016-2022) - CSIR-IITR, India
Scientific Lead (2012-2016) - The Joint
BioEnergy Institute (JBEI), Lawrence Berkeley National Laboratory, and Sandia
National Laboratories, USA
·
Translational
R&D in Bioenergy, Closed-loop Biorefinery, Biomass pretreatment process
development, Mechanistic understanding of the Lignocellulosic Biomass
Dissolution in Ionic Liquids (ILs), IL toxicity, Evaluation and Design of Novel
Task-Specific non-toxic ILs using Cheminformatics, Developing
Structural-functional Activity Relationships of Enzymes on pretreatment
conditions, MOF catalysis, and lignin valorization
Prestigious Directors Fellow, Los Alamos
National Laboratory, USA (2009-2012) & Post-doctoral Research, Indiana
University, USA (2007-2009)
·
Molecular-level
studies on overcoming the cell-wall barrier for Biofuels & Chemicals,
Catalysis using MOFs & metal nanocomposites
·
Understanding
and modulations of Nanomaterial-Biomolecular Interactions
·
Computational
Nanotoxicology: Toxicity prediction of nanoparticles and nanomaterials
·
Developed
new fundamental mechanistic insights in peptide chemistry, particularly peptide
fragmentation under extreme conditions (UV-laser), Conformational studies of
natural and synthetic peptides, therapeutic peptides for medicinal
chemistry, and drug discovery.
Research Scholar,
CSIR-Central Leather Research Institute, Chennai, India (2001-2007)
·
Quantum
chemistry and molecular dynamics simulations of small molecules, biomolecules
such as Collagen-tannin-enzyme interactions and DNA-ligand interactions
·
Toxicity
analysis of various chemical species used in the leather industry
·
Understanding
and characterization of hydrogen bonding interactions, molecular clusters, and
solvation (IIT-Kanpur)
· DFT-based descriptors development for QSAR/QSTR and applications (IIT-Kharagpur)