Jonniya NA - Search Results

1

Functional Loop Dynamics and Characterization of the Inactive State of the NS2B-NS3 Dengue Protease due to Allosteric Inhibitor Binding.

Jonniya NA, Kar P. Jonniya NA, et al. J Chem Inf Model. 2022 Aug 22;62(16):3800-3813. doi: 10.1021/acs.jcim.2c00461. Epub 2022 Aug 11. J Chem Inf Model. 2022. PMID: 35950997

2

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

Jonniya NA, Kar P. Jonniya NA, et al. J Biomol Struct Dyn. 2020 Mar;38(5):1306-1321. doi: 10.1080/07391102.2019.1602079. Epub 2019 Apr 24. J Biomol Struct Dyn. 2020. PMID: 31017050

3

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

Jonniya NA, Sk MF, Kar P. Jonniya NA, et al. ACS Omega. 2019 Oct 11;4(17):17404-17416. doi: 10.1021/acsomega.9b02187. eCollection 2019 Oct 22. ACS Omega. 2019. PMID: 31656913 Free PMC article.

4

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

Sk MF, Roy R, Jonniya NA, Poddar S, Kar P. Sk MF, et al. Among authors: jonniya na. J Biomol Struct Dyn. 2021 Jul;39(10):3649-3661. doi: 10.1080/07391102.2020.1768149. Epub 2020 Jun 1. J Biomol Struct Dyn. 2021. PMID: 32396767 Free PMC article.

5

Exploring the energetic basis of binding of currently used drugs against HIV-1 subtype CRF01_AE protease via molecular dynamics simulations.

Sk MF, Jonniya NA, Kar P. Sk MF, et al. Among authors: jonniya na. J Biomol Struct Dyn. 2021 Oct;39(16):5892-5909. doi: 10.1080/07391102.2020.1794965. Epub 2020 Jul 22. J Biomol Struct Dyn. 2021. PMID: 32696717

6

A comparative study of structural and conformational properties of WNK kinase isoforms bound to an inhibitor: insights from molecular dynamic simulations.

Jonniya NA, Sk MF, Kar P. Jonniya NA, et al. J Biomol Struct Dyn. 2022 Feb;40(3):1400-1415. doi: 10.1080/07391102.2020.1827035. Epub 2020 Oct 5. J Biomol Struct Dyn. 2022. PMID: 33016858

7

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

Sk MF, Jonniya NA, Roy R, Poddar S, Kar P. Sk MF, et al. Among authors: jonniya na. Front Mol Biosci. 2020 Nov 24;7:590165. doi: 10.3389/fmolb.2020.590165. eCollection 2020. Front Mol Biosci. 2020. PMID: 33330626 Free PMC article.

8

Finding potent inhibitors against SARS-CoV-2 main protease through virtual screening, ADMET, and molecular dynamics simulation studies.

Roy R, Sk MF, Jonniya NA, Poddar S, Kar P. Roy R, et al. Among authors: jonniya na. J Biomol Struct Dyn. 2022 Sep;40(14):6556-6568. doi: 10.1080/07391102.2021.1897680. Epub 2021 Mar 8. J Biomol Struct Dyn. 2022. PMID: 33682642

9

Characterizing an allosteric inhibitor-induced inactive state in with-no-lysine kinase 1 using Gaussian accelerated molecular dynamics simulations.

Jonniya NA , Sk MF , Kar P . Jonniya NA , et al. Phys Chem Chem Phys. 2021 Mar 28;23(12):7343-7358. doi: 10.1039/d0cp05733a. Epub 2021 Mar 23. Phys Chem Chem Phys. 2021. PMID: 33876094

10

Finding potential inhibitors against RNA-dependent RNA polymerase (RdRp) of bovine ephemeral fever virus (BEFV): an in-silico study.

Pyasi S, Jonniya NA, Sk MF, Nayak D, Kar P. Pyasi S, et al. Among authors: jonniya na. J Biomol Struct Dyn. 2022;40(20):10403-10421. doi: 10.1080/07391102.2021.1946714. Epub 2021 Jul 8. J Biomol Struct Dyn. 2022. PMID: 34238122

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