Sk MF - Search Results

1

Dynamic Interplay of Loop Motions Governs the Molecular Level Regulatory Dynamics in Spleen Tyrosine Kinase: Insights from Molecular Dynamics Simulations.

Samanta S, Sk MF, Koirala S, Kar P. Samanta S, et al. Among authors: sk mf. J Phys Chem B. 2024 Oct 31;128(43):10565-10580. doi: 10.1021/acs.jpcb.4c03217. Epub 2024 Oct 21. J Phys Chem B. 2024. PMID: 39432460

2

Structure of the human dopamine transporter and mechanisms of inhibition.

Srivastava DK, Navratna V, Tosh DK, Chinn A, Sk MF, Tajkhorshid E, Jacobson KA, Gouaux E. Srivastava DK, et al. Among authors: sk mf. Nature. 2024 Aug;632(8025):672-677. doi: 10.1038/s41586-024-07739-9. Epub 2024 Aug 7. Nature. 2024. PMID: 39112705 Free PMC article.

3

Deciphering the molecular choreography of Janus kinase 2 inhibition via Gaussian accelerated molecular dynamics simulations: a dynamic odyssey.

Sk MF, Samanta S, Poddar S, Kar P. Sk MF, et al. J Comput Aided Mol Des. 2024 Feb 7;38(1):8. doi: 10.1007/s10822-023-00548-8. J Comput Aided Mol Des. 2024. PMID: 38324213

4

Exploring molecular interactions of potential inhibitors against the spleen tyrosine kinase implicated in autoimmune disorders via virtual screening and molecular dynamics simulations.

Samanta S, Sk MF, Koirala S, Kar P. Samanta S, et al. Among authors: sk mf. SAR QSAR Environ Res. 2023 Oct 26:1-29. doi: 10.1080/1062936X.2023.2266364. Online ahead of print. SAR QSAR Environ Res. 2023. PMID: 37881946

5

Microsecond dynamics of H10N7 influenza neuraminidase reveals the plasticity of loop regions and drug resistance due to the R292K mutation.

Sk MF, Samanta S, Poddar S, Kar P. Sk MF, et al. J Comput Chem. 2024 Feb 15;45(5):247-263. doi: 10.1002/jcc.27234. Epub 2023 Oct 3. J Comput Chem. 2024. PMID: 37787086

6

Finding inhibitors and deciphering inhibitor-induced conformational plasticity in the Janus kinase via multiscale simulations.

Sk MF, Kar P. Sk MF, et al. SAR QSAR Environ Res. 2022 Nov;33(11):833-859. doi: 10.1080/1062936X.2022.2145352. Epub 2022 Nov 18. SAR QSAR Environ Res. 2022. PMID: 36398489

7

Computational studies indicated the effectiveness of human metabolites against SARS-Cov-2 main protease.

Roy R, Sk MF, Tanwar O, Kar P. Roy R, et al. Among authors: sk mf. Mol Divers. 2023 Aug;27(4):1587-1602. doi: 10.1007/s11030-022-10513-6. Epub 2022 Aug 18. Mol Divers. 2023. PMID: 35978064 Free PMC article.

8

A plausible contributor to multiple sclerosis; presentation of antigenic myelin protein epitopes by major histocompatibility complexes.

Jakhmola S, Sk MF, Chatterjee A, Jain K, Kar P, Jha HC. Jakhmola S, et al. Among authors: sk mf. Comput Biol Med. 2022 Sep;148:105856. doi: 10.1016/j.compbiomed.2022.105856. Epub 2022 Jul 14. Comput Biol Med. 2022. PMID: 35863244

9

Comparative Structural Dynamics of Isoforms of Helicobacter pylori Adhesin BabA Bound to Lewis b Hexasaccharide via Multiple Replica Molecular Dynamics Simulations.

Roy R, Jonniya NA, Sk MF, Kar P. Roy R, et al. Among authors: sk mf. Front Mol Biosci. 2022 May 2;9:852895. doi: 10.3389/fmolb.2022.852895. eCollection 2022. Front Mol Biosci. 2022. PMID: 35586194 Free PMC article.

10

Identification of novel efflux pump inhibitors for Neisseria gonorrhoeae via multiple ligand-based pharmacophores, e-pharmacophore, molecular docking, density functional theory, and molecular dynamics approaches.

Jain N, Sk MF, Mishra A, Kar P, Kumar A. Jain N, et al. Among authors: sk mf. Comput Biol Chem. 2022 Jun;98:107682. doi: 10.1016/j.compbiolchem.2022.107682. Epub 2022 Apr 6. Comput Biol Chem. 2022. PMID: 35462198

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