Nisanth N. Nair
Affiliations: | Indian Institute of Technology Kanpur, Kanpur, Uttar Pradesh, India |
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Parents
Sign in to add mentor| Karl Jug | grad student | 2001-2004 | Universität Hannover |
| Dominik Marx | post-doc | 2005-2008 | Ruhr-Universität Bochum |
Children
Sign in to add trainee| Rahul Verma | grad student | IIT Kanpur, India | |
| Sudhir Kumar Sahoo | grad student | 2010-2017 | IIT Kanpur |
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Publications
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| Vithani N, Prakash B, Nair NN. (2020) Mechanism of Nucleotidyltransfer Reaction and Role of Mg Ion in Sugar Nucleotidyltransferases. Biophysical Journal |
| Mandal S, Nair NN. (2020) Efficient computation of free energy surfaces of chemical reactions using ab initio molecular dynamics with hybrid functionals and plane waves. Journal of Computational Chemistry |
| Mandal S, Nair NN. (2019) Speeding-up ab initio molecular dynamics with hybrid functionals using adaptively compressed exchange operator based multiple timestepping. The Journal of Chemical Physics. 151: 151102 |
| Soniya K, Awasthi S, Nair NN, et al. (2019) Transimination Reaction at the Active Site of Aspartate Aminotransferase: A Proton Hopping Mechanism through Pyridoxal 5′-Phosphate Acs Catalysis. 9: 6276-6283 |
| Kunnikuruvan S, Nair NN. (2019) Mechanistic Insights into the Brønsted Acid-CatalyzedDehydration of β‑d‑Glucose to 5‑Hydroxymethylfurfural under Ambientand Subcritical Conditions Acs Catalysis. 9: 7250-7263 |
| Awasthi S, Nair NN. (2019) Exploring high‐dimensional free energy landscapes of chemical reactions Wiley Interdisciplinary Reviews: Computational Molecular Science. 9 |
| Mandal S, Debnath J, Meyer B, et al. (2018) Enhanced sampling and free energy calculations with hybrid functionals and plane waves for chemical reactions. The Journal of Chemical Physics. 149: 144113 |
| Sahoo SK, Nair NN. (2018) Interfacing the Core-Shell or the Drude Polarizable Force Field With Car-Parrinello Molecular Dynamics for QM/MM Simulations. Frontiers in Chemistry. 6: 275 |
| Das CK, Nair NN. (2018) Molecular insights into avibactam mediated class C β-lactamase inhibition: competition between reverse acylation and hydrolysis through desulfation. Physical Chemistry Chemical Physics : Pccp |
| Awasthi S, Gupta S, Tripathi R, et al. (2018) Mechanism and Kinetics of Aztreonam Hydrolysis Catalyzed by Class-C β-Lactamase: A Temperature Accelerated Sliced Sampling Study. The Journal of Physical Chemistry. B |