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Dr. Nisanth N. Nair 
Professor 
Department of Chemistry

and

Dean of Digital Infrastructure and Automation 
Indian Institute of Technology Kanpur
Kanpur 20816, India

Office: Southern Lab 302, IIT Kanpur
and
Room 105, Computer Centre, IIT Kanpur
Tel:  +91 512 259 6311/7252 (office)

Email: nnair[at]iitk.ac.in
          (Change [at] by @)

Research: Computational Chemistry

Our research focusses on the development of ab initio molecular dynamics techniques and their applications in studying chemical reactions in solution, enzymes, and various solid catalysts. We work on the development of new methods for free energy calculations, novel hybrid quantum mechanics/molecular mechanics methods, and developing accurate transferable all-atom force fields. Our interest is also on the understanding of the mechanism of antibiotic resistance due to β-Lactamase, predicting mechanism and kinetics of catalytic reactions involving zeolites, and design of new polyimides. More on my research.

For the updated list of publications see Google Scholar or ORCID:

Recent Publications:

• Vaishali Thakkur, Chandan Kumar Das, Shivani Verma, Suman Saha, Nisanth N. Nair
  Methyl substituted β-lactam framework based antibiotics and β-lactamase inhibitors: Proof of concept by computations
  bioRxiv   (2024).
  (DOI: 10.1101/2024.01.14.575563)
• Ritama Kar, Sagarmoy Mandal, Vaishali Thakkur, Bernd Meyer, Nisanth N. Nair
  Speeding-up Hybrid Functional-Based Ab Initio Molecular Dynamics Using Multiple Time-stepping and Resonance-Free Thermostat
  J. Chem. Theory Comput.   19 8351–8364 (2023).
  (DOI: 10.1021/acs.jctc.3c00964)
• Chandan Kumar Das, Abhinav Gupta, Nisanth N. Nair
  Probing the General Base for DNA Polymerization in Telomerase: A Molecular Dynamics Investigation
  Phys. Chem. Chem. Phys.   25 14147 (2023).
  (DOI: 10.1039/d3cp00521f)
• Shubhendra Tripathi, Nisanth N. Nair
  Temperature Accelerated Sliced Sampling to Probe Ligand Dissociation from Protein
  J. Chem. Inf. Model.   63 5182 (2023).
  (DOI: 10.1021/acs.jcim.3c00376)
• Shitanshu Bajpai, Brian Petkov, Muchen Tong, Charlles Abreu, Nisanth N. Nair, Mark Tuckerman
  An interoperable implementation of collective-variable based enhanced sampling methods in extended phase space within the OpenMM package
  J. Comput. Chem.   44 2166-2183 (2023).
  (DOI: 10.1002/jcc.27182 )
• Shivani Verma; Nisanth N. Nair
  Computational Study of pKa Shift of Aspartate Residue in Thioredoxin: Role of Conformational Sampling
  J. Chem. Sci.   135 75 (2023).
  (arXiv:2211.13637v1)
• Sagarmoy Mandal, Ritama Kar, Bernd Meyer, Nisanth N. Nair
  Hybrid Functional and Plane Waves based Ab Initio Molecular Dynamics Study of the Aqueous Fe2+/Fe3+ Redox Reaction
  ChemPhysChem   24 e202200617 (2023).
  (DOI: 10.1002/cphc.202200617)
• Rahul Verma, Nisanth N. Nair
  Proton Exchange Reaction in Acidic Zeolites: Mechanism and Free Energetics
  J. Phys. Chem. C   126 19169-19177 (2022).
  (DOI: 10.1021/acs.jpcc.2c06146)
  (ChemRxiv - preprint)
• Vaishali Thakkur, Chandan K. Das and Nisanth N. Nair
  Inhibition Mechanism of Class D β-Lactamases by Avibactam ACS Catal.   12 10388-10352 (2022).
  (DOI: 10.1021/acscatal.2c02693)
• Abhinav Gupta, Shivani Verma, Ramsha Javed, Suraj Sudhakar, Saurabh Srivastava, Nisanth N. Nair
  Exploration of high dimensional free energy landscapes by a combination of temperature-accelerated sliced sampling and parallel biasing J. Comput. Chem.   43 1186-1200 (2022).
  (DOI: 10.1002/jcc.26882)
• Sagarmoy Mandal, Ritama Kar, Tobias Kloeffel, Bernd Meyer, Nisanth N. Nair
  Improving the scaling and performance of multiple time stepping-based molecular dynamics with hybrid density functionals J. Comput. Chem.   43 588-597 (2022).
  (DOI: 10.1002/jcc.26816)

• Full Publication List.