2018

Awasthi, Shalini and Nair, Nisanth N. (2018) Exploring high-dimensional free energy landscapes of chemical reactions. Wiley Interdisciplinary Reviews : Computational Molecular Science . e1398. doi:10.1002/wcms.1398 (In Press)

Awasthi, Shalini, Gupta, Shalini, Tripathi, Ravi and Nair, Nisanth N. (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, 122 (15). pp. 4299-4308. doi:10.1021/acs.jpcb.8b01287

Vithani, Neha, Jagtap, Pravin Kumar Ankush, Verma, Sunil Kumar, Tripathi, Ravi, Awasthi, Shalini, Nair, Nisanth N. and Prakash, Balaji (2018) Mechanism of Mg 2+ -accompanied product release in sugar nucleotidyltransferases. Structure, 26 (3). pp. 459-466. doi:10.1016/j.str.2018.02.002

2017

Awasthi, Shalini and Nair, Nisanth N. (2017) Exploring high dimensional free energy landscapes : temperature accelerated sliced sampling. The Journal of Chemical Physics, 146 (9). 094108. doi:10.1063/1.4977704

2016

Awasthi, Shalini, Kapil, Venkat and Nair, Nisanth N. (2016) Sampling free energy surfaces as slices by combining umbrella sampling and metadynamics. Journal of Computational Chemistry, 37 (16). pp. 1413-1424. doi:10.1002/jcc.24349