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:
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Ramsha Javed, Anji Babu Kapakayala, Nisanth N. Nair
Buckets Instead of Umbrellas for Enhanced Sampling and Free Energy Calculations
J. Chem. Theory Comput.
20, 8450 (2024).
(DOI: 10.1021/acs.jctc.4c00776)
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S. Sen, R. Ali, A. Onkar, S. Verma, Q. T. Ahmad, P. Bhadauriya, P. Sinha, N. N. Nair, S. Ganesh, and S. Verma
Synthesis of a highly thermostable insulin by phenylalanine conjugation at B29 Lysine
Commun Chem
7, 161 (2024).
(DOI: 10.1038/s42004-024-01241-z)
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Shivani Verma, Nisanth N. Nair
A Comprehensive Study of Factors Affecting the Prediction of the pKa Shift of Asp26 in Thioredoxin Protein
J. Phys. Chem. B
128, 7304 (2024).
(DOI: 10.1021/acs.jpcb.4c01516)
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P. Sarkar P, W. Xu, M. Vázquez-Hernàndez, G. Dhanda, S. Tripathi, D. Basak, H. Xie, L. Schipp, P. Dietze, J. E. Bandow, N. N. Nair, J. Haldar
Enhancing the antibacterial efficacy of vancomycin analogues: targeting metallo-β-lactamases and cell wall biosynthesis
Chem. Sci.
15, 16307 (2024).
(DOI: 10.1039/d4sc03577a)
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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)
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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)
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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)
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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)
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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 )
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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)
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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)
