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Nisanth Narayanan Nair
PhD (Universität Hannover)
Professor, Department of Chemistry
Research Interest
Our research work focuses on the development of 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 in understanding the mechanism of antibiotic resistance due to β-Lactamase, predicting the mechanism and kinetics of catalytic reactions involving zeolites, and designing new polyimides.
Southern Labs, 302
Department of Chemistry
IIT Kanpur
Kanpur 208016
Specialization
Computational and theoretical chemistry
Education
PhD (2004), University Hannover, Germany
M. Sc. (2001) Chemistry, IIT Madras
Selected Publications
Mechanism of Acyl-Enzyme Complex Formation from the Henry-Michaelis Complex of Class C β-Lactamase with β-Lactam Antibiotics, J. Am. Chem. Soc., 135, 14679 (2013).
Hydroxypalladation Precedes Rate Determining Step in the Wacker Oxidaton of Ethene, Chem. Eur. J., 19, 4724 (2013).
Rh1/ γ-Al2O3 Single Atom Catalysis of O2 Activation and CO Oxidation: Mechanism, Effects of Hydration, Oxidation State and Cluster Size, Chem. Cat. Chem., 5, 1811 (2013)
Thermodynamic and Kinetic Stabilities of Active Site Protonation States of Class C β-Lactamase, J. Phys. Chem. B 116, 4741 (2012)
Oxidative Addition of Water to Rhn (n=1-4) Clusters on Alumina Surfaces and Spontaneous Formation of H2, J. Phys. Chem. C. 115, 15403 (2011)
Ligand Exchanges and Hydroxypalladation Reactions of the Wacker Process in Aqueous Solution at High Cl- Concentration, J. Phys. Chem. B. 115, 2312 (2011)
Awards & Fellowships
P. K. Kelkar Young Faculty Research Fellow, IIT Kanpur, 2012-15.
Young Associate of the Indian Academy of Sciences, Bangalore, 2012-15
Young Scientist Medal, Indian National Science Academy, New Delhi, 2013
Professional Experience
Professor, 2018 onwards, IIT Kanpur
Associate Professor, 2014-2018, IIT Kanpur
Assistant Professor, 2008-2014, IIT Kanpur
Post-doctoral fellow, 2004-2008
Current Research
I. Development of Theoretical Tools: My group is currently focused on building efficient tools for simulating large-scale catalytic systems and modelling of chemical reactions. Our development work includes designing massively parallel QM/MM code for modelling chemical reactions in zeolites, simula-tion of metal-organic-frameworks, polymer-composites etc. A new extended Lagrangian approach has been employed to incorporate polarized force-fields within QM/MM, and thus to treat the polarization of MM ions "on-the-fly". Further development of metadynamics techniques for efficient sampling of chemical reactions in condensed matter system is also a major focus of our research.
II. Energy: We are interested in computational design of new catalysts for efficient water splitting reactions. In particular, we study Rh/Al2O3 based catalysis for hydrogen evolution from water, and water splitting reactions using Rh/TaON.
III. Health Care: In order to tailor antibiotics with enhanced activity, we are working towards obtaining the molecular details of antibiotic resistance by nosocomial superbugs, including those with the New Delhi Metallobetalactamase (NDM). By analysing the molecular mechanism of resistance, we hope to come up with novel inhibitors through a bottom-to-top strategy.
IV. Tailored Materials for Advanced Aerospace Applications: In collaboration with the Boeing Company we are trying to understand the thermo-oxidative stability of various polymer materials when exposed to high temperature. Molecular details of thermo - oxidative reactions are modelled using quantum mechanical calculations, and the reaction kinetics is obtained by micro-kinetic modelling. Through multi-scale modelling, our aim is to come up with novel polymers with a better thermo-oxidative stability and high glass transition temperature.
V. Rhn/Y-zeolite Catalysis: Here we explore the molecular details of the hydrogenation reactions of olefins using Rh/Y-zeolite. Dependence of cluster size and partial pressure of hydrogen on the product distribution is studied by the newly developed QM/MM tools.
Additional information
Prof. Nisanth N. Nair is a Professor in the Department of Chemistry.
He obtained his MSc in Chemistry from IIT Madras in 2001 and PhD from Theoretische Chemie, Universität Hannover, Germany in 2004. After a brief stint of postdoctoral research at Lehrstühl für Theoretische Chemie, Ruhr-Universität Bochum, Germany, he joined IIT Kanpur in 2008 as a faculty member.
Prof. Nair’s 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. His group works 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. His interest is also in 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.
Prof. Nair has numerous awards and recognition to his credit, including, the Young Scientist Medal from Indian Academy of Science Academy (INSA), the Young Associate of Indian Academy of Sciences, Distinguished Lectureship Award from Chemical Society of Japan, Dr. APJ Abdul Kalam HPC Award from Hewlett Packard Enterprise, and Bronze Medal of Chemical Research Society of India among several others.
For more information please visit: https://home.iitk.ac.in/~nnair.