Dr. Nisanth N. Nair
Southern Lab 302, IIT Kanpur
Department of Chemistry
Dean of Digital Infrastructure and Automation
Indian Institute of Technology Kanpur
Kanpur 20816, India
Room 105, Computer Centre, IIT Kanpur
+91 512 259 6311/7252 (office)
(Change [at] by @)
Research: Computational Chemistry
Our research work 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
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.
Shubhendra Tripathi, Nisanth N. Nair
Temperature Accelerated Sliced Sampling to Probe Ligand Dissociation from Protein
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
Shivani Verma; Nisanth N. Nair
Computational Study of pKa Shift of Aspartate Residue in Thioredoxin: Role of Conformational Sampling
J. Chem. Sci.
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
24 e202200617 (2023).
Rahul Verma, Nisanth N. Nair
Proton Exchange Reaction in Acidic Zeolites: Mechanism and Free Energetics
J. Phys. Chem. C
126 19169-19177 (2022).
(ChemRxiv - preprint)
Vaishali Thakkur, Chandan K. Das and Nisanth N. Nair
Inhibition Mechanism of Class D β-Lactamases by Avibactam
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.
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.