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Madhulika Gupta

Postdoctoral Research Associate

Email: guptam@ornl.gov
Work: 865.241.0896 

Address:
E357, Bldg. 2040
1 Bethel Valley Rd.
Oak Ridge, TN 37831-6309

Websites 

Google Scholar: https://scholar.google.com/citations?user=hCi2ZLsAAAAJ&hl=en

ResearchGate: https://www.researchgate.net/profile/Madhulika_Gupta4

LinkedIn: https://www.linkedin.com/in/dr-madhulika-gupta-1b2373b7/

Teaching

Assistant Professor, Department of Chemistry, St. Stephen's College,  University of Delhi, Delhi, India, 2009-2011

Education / Biography 

Ph.D. in Computational Chemistry, Indian Institute of Technology Delhi, Delhi, India, 2012-2018

M.Sc. in Chemistry (Specialization : Physical Chemistry), St. Stephen's College,  University of Delhi, Delhi, India, 2009-2011

B. Sc. (Hons.) in Chemistry, St. Stephen's College, University of Delhi, Delhi, India, 2006-2009

Research Interests 

• Adaptive MD for peptide-MHC complexes

• Homology Modeling

• Protein Folding Pathways: Thermodynamics and Hydration shell Behavior
  

• Protein-Glass Transition

• Metal Surface Deactivation by Biogenic Impurities:

Publications

• M. Gupta, T. S. Khan, M. Agarwal, M. A. Haider, "Understanding the Nature of Amino Acid Interactions with Pd(111) or Pd–Au Bimetallic Catalysts in the Aqueous Phase" Langmuir 2018, 34, 1300-1310.
• M. Gupta, P. Khatua, C. Chakravarty and S. Bandyopadhyay "Hydration Behavior along the Folding Pathways of Trpzip4, Trpzip5 and Trpzip6" J. Phys. Chem. B 2018, 122, 1560-1572.
• M. Gupta, T. S. Khan, S. Gupta, M. I. Alam, M. Agarwal, M. A. Haider "Non-bonding and Bonding Interactions of Biogenic Impurities with the Metal Catalyst and the Design of Bimetallic Alloys" J. Catal. 2017, 352, 542-556.
• M. Gupta, P. Khatua, C. Chakravarty and S. Bandyopadhyay "The Sensitivity of Folding Free Energy Landscapes of Trpzips" Phys. Chem. Chem. Phys. 2017, 19, 22813-22825.
• M. Gupta, C. Chakravarty and S. Bandyopadhyay "Sensitivity of Protein-Glass Transition to the Choice of Water Model" J. Chem. Theory and Comput. 2016, 12, 5643-5655.
• M. Gupta,  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, 32796-32813.