Journal Article

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

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

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