Designation: Assistant Professor
Department: Chemistry and Chemical Biology
Email: madhulikagupta[at]iitism[dot]ac[dot]in
Contact Number:
Office Number: +91-326-223-5899
Personal Page: Click Here
About Me: My computational studies aim at understanding bio-molecular recognition, protein-protein interactions, interactions in plant biomass and evolution of organisms by mutations to exhibit function on pathway transfer. We work on the computer aided drug discovery pipeline starting from homology modeling to molecular dynamics simulations of the protein for high virtual throughput screening of ligands via ensemble docking. My studies are directed towards assessing the sensitivity of folding free energy landscapes of peptides and correlated protein-water dynamics to the choice of water models as well as the effect of mutations. I have also worked on devising alternate bimetallic alloys to curb the inimical effects of surface poisoning induced by biogenic impurities in heterogeneous catalysis. I have experience in enhanced sampling methods, non-equilibrium simulations, free energy calculations and variety of scripting and programming languages.
Research Interest: Computer Simulations To Understand Structure, Dynamics And Hydration Behavior Of Biomolecules, Plant Biomass , Biomolecular Recognition, Computer Aided-drug Discovery, Designing Antagonists, Protein Folding-unfolding And Heterogeneous Catalysis .
Computer-aided Drug Discovery (CYD 529)
Quantum Chemistry (CYC 501)
Numerical Analysis and Methods in Chemistry (CYC 523)
Research Methodology and Statistics (CYC 540)
Kinetics and Thermodynamics (CYC 508)
Introduction to Computational Chemistry
Engineering Chemistry
Introduction to Molecular Biophysics
Physical Chemistry
Environmental Chemistry
2012-2018: Ph.D. in Chemistry - IIT Delhi, Delhi, India
2009-2011: M.Sc. Chemistry (Specialization-Physical Chemistry)-St. Stephen's College, University of Delhi, Delhi, India
2006-2009: B.Sc. (HONS.) Chemistry - St. Stephen's College, University of Delhi, Delhi, India
Assistant Professor | VIT Bhopal University, Bhopal, India | Sep 2020 - May 2021
Postdoctoral fellow | Oak Ridge National Lab, Oak Ridge, Tennessee, USA | May 2018 - Aug 2020
Mentor for Appalachian Regional Commission/ Oak Ridge National Laboratory 2019 High School Summer Math Science Technology Institute | July 6-19, 2019
Assistant Professor | St. Stephen's College, University of Delhi, Delhi, India | Aug 2017 - April 2018
1. Nominated by Anushandhan National Research Foundation (ANRF), Ministry of Science and Technology, Govt. of India among 20 women scientists working under AI, health care and energy solutions to represent India in the ASEAN-INDIA Women Scientists Conclave (AIWSC) from 24-26 April, 2024 in Singapore co-organized by Singapore’s Agency of Science, Technology and Research (A*Star) with India’s Department of Science & Technology and ANRF with the support of the ASEAN Secretariat.
2. Shailja Memorial Book Grant by the University of Delhi for Academic Excellence in 2010
3. Science Meritorious Award by the University of Delhi from 2009-2011.
2. T. Kundu, S. Suyash, M. Gupta* and B. Chowdhury Chapter "Introduction to Greenhouse Gases Composition and Characteristics" in Advances and Technology Development in Greenhouse Gases Book Series Vol. 1, Elsevier, 2024
1. M. Gupta, T. S. Khan, M. Agarwal and M. A. Haider “Noncovalent Interactions of Biogenic Impurities with Ni (111) and Pd (111), Bimetallic Alloys and Segregated Surfaces”, Catalysis Series No. 36, Noncovalent Interactions in Catalysis, The Royal Society of Chemistry, 2019 https://doi.org/10.1039/9781788016490
19. T. Kundu, J. Smith and M. Gupta* "Effect of Acetylation Patterns of Xylan on Interactions with Cellulose" Biomacromolecules 2025 https://pubs.acs.org/doi/10.1021/acs.biomac.4c01469
18. M. Abbas, A. A. Septevani, F. Yurid, A. Joshi, M. Gupta, S. M. Rangappa, G. M. Madhu, M. Sriariyanun, S. Siengchin & P. Baranitharan "Thermal interface polymer-based composites materials: a critical review" Multiscale and Multidiscip. Model. Exp. and Des. 2025, 8, 191. https://doi.org/10.1007/s41939-025-00787-2
17. I. Raheem, A. Tawai, S. Amornraksa, M. Sriariyanun, A. Joshi, M. Gupta, W. Pongprayoon, D. Bhattacharyya and S. K. Maity "A Comprehensive Review of Approaches in Carbon Capture, and Utilization to Reduce Greenhouse Gases" Appl. Sci. Eng. Prog. 2025, 18, 7629 dx.doi.org/10.14416/j.asep.2024.11.004
16. A. Joshi, M. Gupta* and T. Phusantisampan "Harnessing Genetic Engineering for Enhancing Lignocellulose Biomass Production" Appl. Sci. Eng. Prog. (Editorial corner article) 2025, 18, 7614 10.14416/j.asep.2024.09.013
15. D. Jose, S. Vasudevan, P. Venkatachalam, S. Maity, A. Septevani, M. Gupta, P. Tantayotai, H. Bari, M. Sriaryanun "Effective deep eutectic solvent pretreatment in one-pot lignocellulose biorefinery for ethanol production" Ind. Crop. Prod. 2024, 222, 119626 https://doi.org/10.1016/j.indcrop.2024.119626
14. M. Gupta*, P. Dupree, J. C. Smith and L. Petridis "Patterns in interactions of variably acetylated xylans with hydrophobic cellulose surfaces" Cellulose 2023, 30, 11323 https://doi.org/10.1007/s10570-023-05584-z
13. P. Khatua, S. Mondal, M. Gupta and S. Bandyopadhyay "In Silico Studies to Predict the Role of Solvent in Guiding the Conformations of Intrinsically Disordered Peptides and Their Aggregated Protofilaments" ACS Omega, 2022, 7, 43337 https://doi.org/10.1021/acsomega.2c06235
12. P. Khatua, M. Gupta and S. Bandyopadhyay "Exploring Heterogeneous Dynamical Environment around an Ensemble of Aβ 42 Peptide Monomer Conformations" J. Chem. Inf. Model 2022, 62, 3453 https://doi.org/10.1021/acs.jcim.2c00593
11. Haseena K. V, M. Gupta*, A. Madhu, A. Narang, M. I. Alam and M. A. Haider “Understanding Catalyst Inhibition from Biogenic Impurities in Transfer Hydrogenation of a Biorenewable Platform Chemical” J. Environ. Chem. Eng. 2022, 10, 107132 https://doi.org/10.1016/j.jece.2022.107132
10. S. Prasad and M. Gupta* "Solvation of gold nanoparticles passivated with functionalized alkylthiols: A molecular dynamics study" J. Mol. Liq. 2022, 347, 118342 https://doi.org/10.1016/j.molliq.2021.118342
9. M. Gupta, T. Rawal, P. Dupree, J. C. Smith and L. Petridis ‘Spontaneous Rearrangement of Acetylated Xylan on Hydrophilic Cellulose Surfaces’ Cellulose, 2021, 28, 3327 https://doi.org/10.1007/s10570-021-03706-z
8. M. Gupta, K. Ha, R. Agarwal, D. Quarles and J. C. Smith ‘Molecular Dynamics Analysis of The Binding of Human Interleukin-6 with Interleukin-6-alpha-Receptor’ Proteins, 2020, 89, 163 https://doi.org/10.1002/prot.26002
7. D. M. Close, C. Cooper, P. Chirania, X. Wang, M. Gupta, J. Ossyra, R. J. Giannone, N. Engle, T.Tschaplinski, J. C. Smith, L. Hedstrom, J. M. Parks and J. K. Michener ‘Horizontal transfer of a pathway for coumarate catabolism unexpectedly inhibits purine nucleotide biosynthesis’ Mol. Microbiol. 2019, 112, 1784 https://doi.org/10.1111/mmi.14393
6. M. Gupta, P. Khatua, C. Chakravarty and S. Bandyopadhyay ‘Hydration Behavior along the Folding Pathway for Trpzip4, Trpzip5 and Trpzip6’ J. Phys. Chem. B, 2018, 122, 1560 https://doi.org/10.1021/acs.jpcb.7b10135
5. M. Gupta, T. S. Khan, M. Agarwal and M. A. Haider ‘Understanding the Nature of Amino Acid Interaction with Pd (111) or Pd-Au Bimetallic Catalysts in the Aqueous Phase’ Langmuir 2018, 34, 1300 https://doi.org/10.1021/acs.langmuir.7b03271
4. M. Gupta, T. S. Khan, S. Gupta, Md. I. Alam, M. Agarwal and M. A. Haider ‘Non Bonding and Bonding Interactions of Biogenic Impurities with the Metal Catalyst and the Design of Bi-Metallic Alloys’ J. Catal. 2017, 352, 542 https://doi.org/10.1016/j.jcat.2017.06.027
3. M. Gupta, P. Khatua, C. Chakravarty and S. Bandyopadhyay ‘The Sensitivity of Folding Free Energy Landscapes of Trpzips to Mutations in the Hydrophobic Core’ Phys. Chem. Chem. Phys. 2017, 19, 22813 https://doi.org/10.1039/C7CP03825A
2. M. Gupta, C. Chakravarty and S. Bandyopadhyay 'Sensitivity of Protein Glass Transition to the Choice of Water Model' J. Chem. Theory Comput. 2016, 12, 5643 https://doi.org/10.1021/acs.jctc.6b00825
1. M.Gupta, D. Nayar, C. Chakravarty and S. Bandyopadhyay 'Comparison of hydration behavior and conformational preferences of the Trp-cage mini-protein in different rigid-body water models' Phys. Chem. Chem. Phys. 2016, 18, 32796 https://doi.org/10.1039/C6CP04634G
3. S. Bhattacharya, M. Rahaman, S. Suman, M. Gupta, B. Mukherjee, N. Chakravorty "Taming the trojan horse: unwinding the complex relationship between HLA alleles and Apicomplexan infection in HbE/β-thalassaemic patients at Molecular Parasitology Meeting at Woods Hole, Massachusetts USA from September 15-19th 2024.
2. M. Gupta, T. S. Khan, S. Gupta, Md. I. Alam, M. Agarwal and M. A. Haider ‘(582h) Understanding Heterogeneous Catalyst Deactivation by Biogenic Impurities on Ni (111) Surface and Bimetallic Alloy’ at 2017 AIChe Annual Meeting, Minneapolis, MN, U.S.A.
1. M. Gupta, D. M. Close, C. Cooper, P. Chirania, X. Wang, J. Ossyra, R. J. Giannone, N. Engle, T. Tschaplinski, J. C. Smith, L. Hedstrom, J. M. Parks and J. K. Michener “Understanding the structural and dynamic changes that relieve inhibition of IMPDH upon horizontal transfer of a pathway for coumarate catabolism into E. coli” at Biophysical Society Annual Meeting 2020 at San Diego, California, U.S.A. from February 15-21, 2020. https://doi.org/10.1016/j.bpj.2019.11.2781
10. "Development of Green and Sustainable Process for Hydrogen-Rich Syngas Production from Biomass via Gasification" of Rs. 30,52,896/- from Hindustan Petroleum
Corporation Limited, Green R&D Centre, Bangalore.
9. Support of Rs 50,000/- by Council of Scientific and Industrial Research (CSIR)for organizing 2-day national workshop on "Green Steel Production via Decarbonization for Sustainable and Circular Economy (GSP2024)" at IIT(ISM) Dhanbad from 16th-17th December 2024. (PI)
8. Support of Rs 1,50,000/- by Jharkhand Council on Science, Technology and Innovation for organizing 2-day national workshop on "Green Steel Production via Decarbonization for Sustainable and Circular Economy (GSP2024)" at IIT(ISM) Dhanbad from 16th-17th December 2024. (PI)
7. Support of Rs 3,50,000/- by Anusandhan National Research Foundation for organizing 2-day national workshop on "Green Steel Production via Decarbonization for Sustainable and Circular Economy (GSP2024)" at IIT(ISM) Dhanbad from 16th-17th December 2024. (PI)
6. Support of Rs 5,50,000/- from Department of Scientific and Industrial Research (DSIR) under A2K+ Events Programme for organizing 2-day national workshop on "Green Steel Production via Decarbonization for Sustainable and Circular Economy (GSP2024)" at IIT(ISM) Dhanbad from 16th-17th December 2024. (PI)
5. "Integrated Fermentation and Chemical Catalysis for Jet Range Biorenewable Fuels and Blends" from Department of Biotechnology for Rs. 25,00,000/-|September 2023 to 2026 (co-PI)
4. Recipient of SERB-POWER grant for "Deconstruction of Lignocellulosic biomass for bioenergy" from Science and Engineering Research Board (Department of Science and Technology) for Rs. 28,25,900/- | July 2022 to 2025 (Sole PI)
3. Support of Rs. 4,50,000/- for organizing National Workshop on "Low-cost Bio-coal Production and Its Impact on Steel Industries" from Department of Scientific and Industrial Research (DSIR) under A2K+ Events Programme and partial support of Rs. 2,00,000/- from IIT(ISM) Dhanbad| 14-15 May 2022 (co-PI)
2. Grant of Rs. 10,00,000/- for project titled "Understanding Bio-molecular Recognition in Human Interleukin-6 (hIL-6) Complex and Designing Antagonists for hIL-6" by IIT (ISM) Dhanbad | December 2021 to Present (Sole PI)
1.Grant of Rs. 25,25000/- for project titled “Free energy landscape for Trpzipper4, Trpzipper5 and Trpzipper 6” by High Performance Computing (HPC), IIT Delhi | Sep 2016 to Mar 2017 (Sole PI)
"ISOM Catalyst Preactivation & Analysis" for Rs. 20,15,077/- from M/s Kellog Brown & Root LLC, Houston, USA
American Chemical Society
Royal Society of Chemistry
Biophysical Society
Convenor of cultural fest Srijan 2026.
Chief Warden of Ruby and Rosaline hostel for 2024-2025 for IIT(ISM) Dhanbad.
Warden for Ruby and Rosaline hostel for 2022-2024 at IIT (ISM) Dhanbad.
Nodal officer for the Vigyan Jyoti Program of the Department of Science and Technology from IIT(ISM) Dhanbad since July 2023.
Member of the Internal Complaints Committee at IIT(ISM) Dhanbad from 27 September 2023 to Present.
Faculty advisor for the Dance Club (Legends in the Making and We the Crew) at IIT (ISM) Dhanbad since 10th February 2023.
Faculty advisor product management club at IIT(ISM) Dhanbad since 30th January 2023 to 2024.
Member of DPGC for the Department of Chemistry and Chemical Biology, IIT(ISM) Dhanbad from October 2022-2024.
Departmental Faculty Coordinator for International Relations at IIT (ISM) Dhanbad.
Exposure visit organized for JNV Bankuda on 06th February 2025.
Exposure visit organized for JNV Deogarh on 10th February 2025.
Feel star fashion show organized on 09th February 2025.
Co-Convenor for Srijan 2025 at IIT(ISM) Dhanbad.
Coordinator of Cultural and Fete Committee in BASANT-2025 & Industry Institute Interaction (III)-2025 from 31st January - 2nd February 2025 at IIT(ISM) Dhanbad.
Anchor for III-2025 on 01st February 2023 at IIT(ISM) Dhanbad.
Organizing committee for Innovation, Design, and Entrepreneurship (IDE) Bootcamp for School Teachers under Innovation Cell, Ministry of Education, Government of India from 29-30th November 2024.
Empowering girls in STEM: Visit of girls students from JNV Jamtara under Vigyan Jyoti Programme of Department of Science and Technology on 25th November 2024.
Empowering girls in STEM: Visit of girls students from JNV Dhanbad under Vigyan Jyoti Programme of Department of Science and Technology on 03rd September 2024.
Empowering girls in STEM: Visit of girls students from JNV Koderma under Vigyan Jyoti Programme of Department of Science and Technology on 20th August 2024.
Coordinator of Cultural and Fete Committee in BASANT-2024 & III-2024 from 3rd - 4th February 2023 at IIT(ISM) Dhanbad.
Anchor for BASANT-2024 and III-2024 from 3rd - 4th February 2023 at IIT(ISM) Dhanbad.
Treasurer for cultural fest Srijan 2024 of IIT(ISM) Dhanbad.
Co-treasurer for Techno-Management Fest CONCETTO- 2023 from 13-15th October 2023 at IIT(ISM) Dhanbad.
Member of Fete and Cultural, Food and Catering committee for BASANT-2023 & III-2023 from 4th - 5th February 2023 at IIT(ISM) Dhanbad.
Anchor for BASANT-2023 and III-2023 from 4th - 5th February 2023 at IIT(ISM) Dhanbad.
Supervision for smooth execution and deliberation of pre-convocation and convocation food during 41st convocation 2022.
1. Tripti Kundu (2021) - PMRF Fellow
2. Ankit Joshi (2022)
3. Suprabha Palatasingh (2024)
4. Reetika Tamang (2024)
