"Fundamental Chemistry behind Rechargeable Lithium Ion Batteries: An Ab Inito Study" Shalini Awasthi, W. D. Widanalage, ECS Meeting Abstracts, 22. [Full Paper]
''Transimination Reaction at the Active Site of Aspartate Aminotransferase: A Proton Hopping Mechanism through Pyridoxal 5′-Phosphate'', Kumari Soniya, Shalini Awasthi, Nisanth N. Nair, Amalendu Chandra, ACS Catalysis, 2019, 9, 6276. [Full Paper]
''Exploring High-Dimensional Free-Energy Landscapes of Chemical Reactions'' , Shalini Awasthi, Nisanth N. Nair, WIREs Comput Mol Sci 2018 e1398. [Full Paper]
"Mechanism of Mg2+-Accompanied Product Release in Sugar Nucleotidyltransferases", Neha Vithani, Pravin Kumar Ankush Jagtap, Sunil Kumar Verma, Ravi Tripathi, Shalini Awasthi, Nisanth N. Nair and Balaji Prakash Structure 2018 26, 459. [Full Paper]
"Mechanism of Aztreonam Hydrolysis Catalyzed by Class C beta-Lactamase: A Temperature Accelerated Sliced Sampling Study",Shalini Awasthi, Shalini Gupta, Ravi Tripathi and Nisanth N. Nair, J. Phys. Chem. B 2018 122, 4299. [Full Paper]
Efficient Exploration of High Dimensional Free Energy Landscapes: Novel Methods and Applications [Full Thesis]
"Exploring High Dimensional Free Energy Landscapes: Temperature Accelerated Sliced Sampling", Shalini Awasthi and Nisanth N. Nair,J. Chem. Phys. 2017 146, 094108. [Full Paper]
"Sampling Free Energy Surfaces as Slices by Combining Umbrella Sampling and Metadynamics", Shalini Awasthi, Venkat Kapil and Nisanth N. Nair, J. Comput. Chem 2016 37, 1413. [Full Paper]
"Study of Meropenem Antibiotic Binding with New Delhi Metallo beta-Lactamase", Anjibabu K., Shalini Awasthi and Nisanth N. Nair manuscript under preparation.