Areas of Specialization

Computational Predictive Toxicology and Data Science

Current R&D/S&T Activities

Computational Chemistry, Biology and Informatics

Currently working in the broad area of research focuses on predictive toxicology, risk characterization, and assessment.

• 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
Principal Scientist : Computational Toxicology Facility, CSIR-IITR, 2016-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  20+ years in Chemistry and Biology research, 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
 
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)

Awards/Honours/ Distinctions

• Fellow, International Society for Energy, Environment and Sustainability (ISEES), 2021 for “Outstanding R&D Contributions in Biochemistry & Bioengineering filed”.
• Fellow – Royal Society of Chemistry, UK (FRSC) Elected 2020.
• Fellow of Indian Chemical Society, Elected  2019.
• Prof S B Chincholkar Memorial Award of the Biotech Research Society, India for the year 2019 in recognition of pioneering work and achievements in the field of Bioenergy and Computational Toxicology
• Cray’s Dr. A.P.J Abdul Kalam High-Performance Computing Award – 2019, Cray-Intel, Pune (First CSIR Scientist received under researcher category). The citation “for his contributions in applied computational bioscience to understand the structure and reactivity of biomolecular assemblies”. 

• LANL- Top 10 Science & Technology Developments of 2010 for providing computational insights on mimicking the mechanism of natural degradation of lignin.

• Prestigious Director’s Fellowship, Los Alamos National Laboratory, May 2009 (To carry out independent research in Computational Nanotoxicology and Bioenergy)

• Associateship, Young Associate, Indian Academy of Sciences, Bangalore 2008. (Outstanding contribution as a researcher in Computational Chemistry and Biology)

• Young Scientist, CSIR Foundation day, CLRI, 2007 (Excellence in R&D).

• Most Cited and Most Accessed Articles including several cover page articles in the journals of high repute.

Team Award

Certificate of Excellence Eat Right Research Awards  – Team (Ramakrishnan Parthasarathi, Meetali Sinha, Shweta Singh Chauhan, Deepak Kumar Sachan) for the development of Digital Food Safety System and Risk Assessment Databases, World Food Safety Day 2022, Food Safety and Standards Authority of India, New Delhi

Professional Affiliations

• Full Member, The Society of Toxicology (SOT), USA (Elected)
• Member, Global Burden of Disease (GBD) Collaborator Network, 2021.
• Life Member, Society of Toxicology, India
  

• Fellow, Indian Chemical Society, India

• Member, American Chemical Society, USA

• Member, European Society of Toxicology in Vitro (ESTIV), Europe

• Member, American Institute of Chemical Engineers, USA (2013-2016)

• Member, Biophysical Society, USA (2010-2012)

• Member, Society for Industrial Microbiology and Biotechnology (SIMB) (2010-2016)

• Life Member, Vijnana Bharathi (Vibha), India

• Life Member, The Biotech Research Society, India

• Life Member, International Society for Energy, Environment & Sustainability, India

Editorial Board Member

• ACS - Chemical Research in Toxicology
• Physical Chemistry and Chemical Physics (Frontiers in Chemistry and Frontiers in Physics https://www.frontiersin.org/journals/physics/sections/physical-chemistry-and-chemical-physics)

• Theoretical and Computational Chemistry (specialty section of Frontiers in Chemistry).
• Journal of Energy and Environmental Sustainability (http://www.jees.in/).

• Journal of Environmental Science and Engineering (http://neerijese.org/).

Citation Report

ØTotal Number of Publications  : 125

ØTotal number of citations         : 8286 (Google Scholar – 06/2023)

ØAggregate Impact Factor          : 430.6

ØIF/Paper                                     : 4.02

ØH-index                                      : 47

Øi10-index                                   : 95

ØPatent                                        : 6

ØTotal Cover Page Articles         :5

 

Website / Links Details

 google scholar      researchgate     Environmental Monitoring and Intervention Hub     CSIR Food Safety Mission     Computational Toxicology Databases   

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