Md Fulbabu Shaikh
I work as a postdoctoral research associate in the Theoretical and Computational Biophysics Group at the Beckman Institute for Advanced Science and Technology at the University of Illinois at Urbana-Champaign.
Home Department: Beckman Institute for Advanced Science and Technology
Office Address: 3011 Beckman Institute, 405 N. Mathews Avenue, Urbana, Illinois 61801.
Office Phone: 217-904-2487
Email Address: mfsk@illinois.edu
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.
Research Interests
- Understanding mechanisms of biomolecules through the computational microscope
- Molecular Modeling and Drug Discovery (M2D2)
- Large-scale Conformational Transitions
- Molecular dynamics study of membrane transporters
Selected Publications
All publications view in Google Scholar or ORCID or PubMed
- S. Samanta#, Md Fulbabu Sk#, et al.,Deciphering the Structural Dynamics and Regulatory Mechanisms Governing Spleen Tyrosine Kinase (SYK): A Computational Exploration, J. Phys.Chem. B, 2024.
- K. D. Ursal, Md Fulbabu Sk, et al.,Unlocking Secrets of Down Syndrome Associate DYRK1A with Computational Microscope: Exploring Phosphorylation-driven Structural Dynamics, Phys. Chem. Chem. Phys, 2024
- Md Fulbabu Sk, et al.,Deciphering the molecular choreography of Janus kinase 2 inhibition via Gaussian accelerated molecular dynamics simulations: A dynamic odyssey, J. Compt. Aided Mol. Des., 38(8), 2024.
- Md Fulbabu Sk, et al.,Microsecond dynamics of H10N7 Influenza Neuraminidase reveals the plasticity of loop regions and drug resistance due to the R292K mutation, J. Comput. Chem, 45,247-263,2024.
- S. Samanta#, Md Fulbabu Sk#, et al.,Exploring molecular interactions of potential inhibitors against the Spleen Tyrosine Kinase implicated in Autoimmune disorders, SAR. QSAR. Environ. Res, 34(11), 869-897,2023.
- R. Roy#, Md Fulbabu Sk#, et al.,Computational studies indicated the effectiveness of human metabolites against SARS-Cov-2 main protease, Molecular Diversity, 27(4), 1587-1602, 2023.
- Md Fulbabu Sk, et al.,Finding inhibitors and deciphering inhibitor-induced conformational plasticity in the Janus kinase via multiscale simulations, SAR. QSAR. Environ. Res, 33(11),2022.
- Md Fulbabu Sk, et al.,Phosphorylation-Induced Conformational Dynamics and Inhibition of Janus Kinase 1 by Suppressors of Cytokine Signaling 1, J. Phys. Chem. B, 126(17),2022.
- O. Indari#, Md Fulbabu Sk#, et al.,Decoding the Host-Parasite Protein Interactions Involved in Cerebral Malaria Through Glares of Molecular Dynamics Simulations, J. Phys.Chem. B, 126(2), 2022.
- Md Fulbabu Sk, et al.,Unraveling the Molecular Mechanism of Recognition of Selected Next-Generation Antirheumatoid Arthritis Inhibitors by Janus Kinase 1, ACS Omega,7(7),2022.
- N.A. Jonniya, Md Fulbabu Sk, et al.,Characterizing an allosteric inhibitor-induced inactive state in with-no-lysine kinase 1 using Gaussian accelerated molecular dynamics simulations, Phys.Chem.Chem.Phys.,12(12),2021.
- S. Jakhmola#, Md Fulbabu Sk#, et al.,A plausible contributor to multiple sclerosis; presentation of antigenic myelin protein epitopes by major histocompatibility complexes, Comp. Bio. Med,148,2022.
- N.A. Jonniya, Md Fulbabu Sk, et al.,Investigating Phosphorylation-Induced Conformational Changes in WNK1 Kinase by Molecular Dynamics Simulations, ACS Omega,4(17),2019.
- S. Jakhmola,N.A. Jonniya, Md Fulbabu Sk, et al.,Identification of Potential Inhibitors against Epstein-Barr Virus Nuclear Antigen 1 (EBNA1): An Insight from Docking and Molecular Dynamic Simulations, ACS Chem. Neurosci.,12(16),2021.
- R. Roy,N.A. Jonniya,S. Poddar, Md Fulbabu Sk, et al.,Unraveling the Molecular Mechanism of Recognition of Human Interferon-Stimulated Gene Product 15 by Coronavirus Papain-Like Proteases: A Multiscale Simulation Study, J. Chem. Info. Model.,61(12),2021.
- Md Fulbabu Sk, et al.,Computational investigation of structural dynamics of SARS-CoV-2 methyltransferase-stimulatory factor heterodimer nsp16/nsp10 bound to the cofactor SAM, Frontiers in Mol. BioSci.,7,2020.
#Both contributed equally.
