Nisha Amarnath Jonniya

Elucidating biophysical basis of binding of inhibitors to SARS-CoV-2 main protease by using molecular dynamics simulations and free energy calculations

Md Fulbabu Sk, Rajarshi Roy, Nisha Amarnath Jonniya et al. · Journal of Biomolecular Structure and Dynamics · 2020 · 90 citations · Full text

Investigating Phosphorylation-Induced Conformational Changes in WNK1 Kinase by Molecular Dynamics Simulations

Nisha Amarnath Jonniya, Md Fulbabu Sk, Parimal Kar · ACS Omega · 2019 · 62 citations · Full text

Identification of Potential Inhibitors against Epstein–Barr Virus Nuclear Antigen 1 (EBNA1): An Insight from Docking and Molecular Dynamic Simulations

Shweta Jakhmola, Nisha Amarnath Jonniya, Md Fulbabu Sk et al. · ACS Chemical Neuroscience · 2021 · 47 citations

Computational Investigation of Structural Dynamics of SARS-CoV-2 Methyltransferase-Stimulatory Factor Heterodimer nsp16/nsp10 Bound to the Cofactor SAM

Md Fulbabu Sk, Nisha Amarnath Jonniya, Rajarshi Roy et al. · Frontiers in Molecular Biosciences · 2020 · 46 citations · Full text

Viral Replication, Structural Bioinformatics, Biomolecular Structure Prediction +20

Investigating specificity of the anti-hypertensive inhibitor WNK463 against With-No-Lysine kinase family isoforms via multiscale simulations

Nisha Amarnath Jonniya, Parimal Kar · Journal of Biomolecular Structure and Dynamics · 2019 · 36 citations · Full text