Contact Information
M/C 251
Urbana, IL 61801
Biography
Fulbabu received his B.Sc. degree in 2014 and M.Sc. degree in 2016 in Physics from Aligarh Muslim University (AMU), India. He then joined the lab of Dr. Parimal Kar at Indian Institute of Technology (IIT) Indore to pursue his doctoral research work in the field of Computational Modeling of Biomolecules and Protein Conformational Dynamics. After receiving his Ph.D. in Biophysics from IIT Indore, India, he joined Theoretical and Computational Biophysics Group in November 2022 to study the structural and molecular dynamics study of membrane transporters.
Education
- PhD in Computational Biophysics (2022)-- Indian Institute of Technology Indore, India.
- M.Sc in Physics (2016)-- Aligarh Muslim University (AMU), India.
- B.Sc in Physics (2014)-- Aligarh Muslim University (AMU), India.
Recent Publications
All publications are viewed in Google Scholar, ORCID, or PubMed
16. Srivastava, D.; Navratna, V.; Tosh, D. K.; Chinn, A.; Sk, Md Fulbabu; Tajkhorshid, E.; Jacobson, K. A.; Gouaux, Eric*, Structure of the human dopamine transporter and mechanisms of allosteric inhibition, Nature, 632, (2024), 672–677.
15. S. Samanta†; Sk, Md Fulbabu†; Koirala, S; Kar, P.arimal*, Dynamic Interplay of Loop Motions Governs the Molecular Level Regulatory Dynamics in Spleen Tyrosine Kinase: Insights from Molecular Dynamics Simulations, Journal of Physical Chemistry B, 128(43), (2024), 10565-10580.
14. Sk, Md Fulbabu; S. Samanta; Poddar, S; Kar, Parimal*, Microsecond dynamics of H10N7 influenza neuraminidase reveals the plasticity of loop regions and drug resistance due to the R292K mutation, Journal of Computational Chemistry, 45, (2024), 247-263.
13. Sk, Md Fulbabu; Jonniya, N. A.; Roy, R.; Kar, Parimal*, Phosphorylation-induced conformational dynamics and inhibition of Janus kinase 1 by suppressors of cytokine signaling 1, Journal of Physical Chemistry B, 126 (17), (2022), 3224-3239.
12. Sk, Md Fulbabu; Jonniya, N. A.; Roy, R.; Kar, Parimal*, Unraveling the molecular mechanism of recognition of selected next generation antirheumatoid arthritis inhibitors by Janus kinase 1, ACS Omega. 7(7), (2022), (6195-6209).
11. Sk, Md Fulbabu*; Kar, Parimal*, Finding inhibitors and deciphering inhibitor-induced conformational plasticity in the Janus Kinase via multiscale simulations, SAR and QSAR in Environmental Research. 33(11), (2022), 833-859.
10.Jain, N*; Sk, Md Fulbabu; Mishra, A.; Kar, Parimal; Kumar, Amit*, 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, Computational Biology and Chemistry, 98, (2022),107682.
9. Indari, O.†; Sk, Md Fulbabu†; Jakhmola, S.; Jonniya, N. A.; Jha, Hem C.*; Kar, Parimal*, Decoding the host-parasite protein interactions involved in cerebral malaria through glares of molecular dynamics simulations, Journal of Physical Chemistry B. 126(2), (2022), 387-402.
8. Sk, Md Fulbabu; Roy, R.; Jonniya, N. A.; Poddar, S.; Kar, Parimal*, Elucidating biophysical basis of binding of inhibitors to SARS-CoV-2 main protease by using molecular dynamics simulations and free energy calculations, Journal of Biomolecular Structure and Dynamics, 39(10), (2021), 3649-3661.
7. Sk, Md Fulbabu; Jonniya, N. A.; Kar, Parimal*, Exploring the energetic basis of binding of currently used drugs against HIV-1 subtype CRF01-AE protease via molecular dynamics simulations, Journal of Biomolecular Structure and Dynamics, 39(16), (2021), 5892-5909.
6. Sk, Md Fulbabu†, Jonniya, Nisha A.†; Roy, R.; Poddar, S.; Kar, Parimal*, Computational investigation of structural dynamics of SARS-CoV-2 methyltransferase-stimulatory factor heterodimer nsp16/nsp10 bound to the cofactor SAM, Frontiers in Molecular Biosciences, 7, (2020), 353.
5. Jakhmola, S.; Jonniya, N. A.; Sk, Md Fulbabu; Rani, A.; Kar, Paimal*; Jha, Hem C.*, Identification of potential inhibitors against Epstein–Barr virus nuclear antigen 1 (EBNA1): An insight from docking and molecular dynamic simulations.” ACS Chemical Neuroscience, 12(16), (2021), 3060-3072.
4. Roy, R.; Jonniya, N.A.; Poddar, S.; Sk, Md Fulbabu; Kar, Parimal*, Unraveling the molecular mechanism of recognition of human interferon-stimulated gene product 15 by coronavirus papain-like proteases: A multiscale simulation study, Journal of Chemical Information and Modeling, 61(12), (2021), 6038-6052.
3. Jonniya, N. A.; Sk, Md Fulbabu; Kar, Parimal*, Characterizing an allosteric inhibitor-induced inactive state in with-no-lysine kinase 1 using Gaussian accelerated molecular dynamics simulations, Physical Chemistry Chemical Physics, 23(12), (2021), 7343-7358.
2. Jonniya, N. A.; Sk, Md Fulbabu; Kar, Parimal*, Elucidating specificity of an allosteric inhibitor WNK476 among With-No-Lysine kinase isoforms using molecular dynamic simulations, Chemical Biology & Drug Design, 98(3), (2021), 405-420.
1. Masand, V. H.*; Sk, Md Fulbabu; Kar, P.; Vesna, R.; Magdi, E. A. Z.*, Identification of food compounds as inhibitors of SARS-CoV-2 main protease using molecular docking and molecular dynamics simulations, Chemometrics and Intelligent Laboratory Systems, 217, (2021), 104394.