Md Fulbabu Shaikh
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.
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#, S. Koirala, P. Kar (2024)
Dynamic Interplay of Loop Motions Governs the Molecular Level Regulatory Dynamics in Spleen Tyrosine Kinase: Insights from Molecular Dynamics Simulations.
J. Phys. Chem. B. 128(43), 10565-10580, 2024.
Dynamic Interplay of Loop Motions Governs the Molecular Level Regulatory Dynamics in Spleen Tyrosine Kinase: Insights from Molecular Dynamics Simulations.
J. Phys. Chem. B. 128(43), 10565-10580, 2024.
D. K. Srivastava, V. Navratna, D. K. Tosh, A. Chinn, Md Fulbabu Sk, E. Tajkhorshid, K. A. Jacobson, and E. Gouaux (2024)
Structure of the human dopamine transporter and mechanisms of allosteric inhibition.
Nature, 632, 672-677, 2024.
Structure of the human dopamine transporter and mechanisms of allosteric inhibition.
Nature, 632, 672-677, 2024.
Md Fulbabu Sk, S. Samanta, S. Poddar, P. Kar (2024)
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.
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, S. Samanta, S. Poddar, P. Kar (2024)
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.
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#, S. Koirala, P. Kar (2024)
Exploring molecular interactions of potential inhibitors against the Spleen Tyrosine Kinase implicated in Autoimmune disorders.
SAR. QSAR. Environ. Res., 34(11),869-897, 2023.
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#, Tanwar, O, P. Kar (2023)
Computational studies indicated the effectiveness of human metabolites against SARS-Cov-2 main protease.
Molecular Diversity, 126(17),1587-1602, 2023.
Computational studies indicated the effectiveness of human metabolites against SARS-Cov-2 main protease.
Molecular Diversity, 126(17),1587-1602, 2023.
Md Fulbabu Sk, N. A. Jonniya, R. Roy, P. Kar (2022)
Phosphorylation-Induced Conformational Dynamics and Inhibition of Janus Kinase 1 by Suppressors of Cytokine Signaling 1.
J. Phys. Chem. B., 126(17),3224-3239, 2022.
Phosphorylation-Induced Conformational Dynamics and Inhibition of Janus Kinase 1 by Suppressors of Cytokine Signaling 1.
J. Phys. Chem. B., 126(17),3224-3239, 2022.
O. Indari#, Md Fulbabu Sk#, S. Jakhmola, N. A. Jonniya, H. Jha, P. Kar (2022)
Decoding the Host-Parasite Protein Interactions Involved in Cerebral Malaria Through Glares of Molecular Dynamics Simulations.
J. Phys. Chem. B., 126(2),387-402, 2022.
Decoding the Host-Parasite Protein Interactions Involved in Cerebral Malaria Through Glares of Molecular Dynamics Simulations.
J. Phys. Chem. B., 126(2),387-402, 2022.
Md Fulbabu Sk, N. A. Jonniya, R. Roy, P. Kar (2022)
Unraveling the Molecular Mechanism of Recognition of Selected Next-Generation Antirheumatoid Arthritis Inhibitors by Janus Kinase 1.
ACS. Omega, 7(7),6195-6209, 2022.
Unraveling the Molecular Mechanism of Recognition of Selected Next-Generation Antirheumatoid Arthritis Inhibitors by Janus Kinase 1.
ACS. Omega, 7(7),6195-6209, 2022.
Md Fulbabu Sk, P. Kar (2022)
Finding inhibitors and deciphering inhibitor-induced conformational plasticity in the Janus kinase via multiscale simulations.
SAR. QSAR. Environ. Res, 33(11), 833-859, 2022.
Finding inhibitors and deciphering inhibitor-induced conformational plasticity in the Janus kinase via multiscale simulations.
SAR. QSAR. Environ. Res, 33(11), 833-859, 2022.
S. Jakhmola#, Md Fulbabu Sk#, A. Chatterjee, K. Jain, P. Kar, H. Jha (2022)
A plausible contributor to multiple sclerosis; presentation of antigenic myelin protein epitopes by major histocompatibility complexes.
Comp. Bio. Med, 148, 2022.
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, P. Kar (2021)
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.
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, N. A. Jonniya, Md Fulbabu Sk, A. Rani, P. Kar, H. Jha (2021)
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),3060-3072, 2021.
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),3060-3072, 2021.
R. Roy, N. A. Jonniya, S. Poddar, Md Fulbabu Sk, P. Kar (2021)
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),6038-6052, 2021.
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),6038-6052, 2021.
Md Fulbabu Sk#, N. A. Jonniya#, R. Roy, S. Poddar, P. Kar (2020)
Computational investigation of structural dynamics of SARS-CoV-2 methyltransferase-stimulatory factor heterodimer nsp16/nsp10 bound to the cofactor SAM.
Frontiers in Mol. BioSci., 61(12), 7, 2020.
Computational investigation of structural dynamics of SARS-CoV-2 methyltransferase-stimulatory factor heterodimer nsp16/nsp10 bound to the cofactor SAM.
Frontiers in Mol. BioSci., 61(12), 7, 2020.
N. A. Jonniya, Md Fulbabu Sk, P. Kar (2019)
Investigating Phosphorylation-Induced Conformational Changes in WNK1 Kinase by Molecular Dynamics Simulations.
ACS Omega, 4(17), 2019.
Investigating Phosphorylation-Induced Conformational Changes in WNK1 Kinase by Molecular Dynamics Simulations.
ACS Omega, 4(17), 2019.
#Both contributed equally.
