Dr. Niladri Patra Research Group
Department of Chemistry and Chemical Biology, IIT(ISM) Dhanbad
Welcome to the Theoretical and Computational Chemistry Lab!!
Open position for PhD and PDF in the field of Computational and Theoretical Chemistry!
Interested students with CSIR-JRF, INSPIRE fellowship can email their CV
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Abhishek Bera, Pritish Joshi, and Niladri Patra. Delving into Macrolide Binding Affinities and Associated Structural Modulations in Erythromycin Esterase C: Insights into the Venus Flytrap Mechanism. JCIM Accepted
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Rakesh Roy, Abhishek Bera, Niladri Patra, Insights into Allosteric Inhibition of AcrB Efflux Pump: Role of Distinct Binding Pockets, Protomer Preferences, and Crosstalk Disruption, J. Chem. Inf. Model. 2024, 64, 15, 5964–5976.
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Gourav Chakraborty, Niladri Patra. Elucidating the Molecular Basis of 14-3-3 Interaction with -Synuclein: Insights from Molecular Dynamics Simulations and the Design of a Novel Protein-Protein Interaction Inhibitor. The Journal of Physical Chemistry B 2024, 128, 29, 7068-7085.
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Avigyan Naskar, Rakesh Roy, Niladri Patra. Decoding Inhibitor Egression from Wild-Type and G2019S Mutant LRRK2 Kinase: Insights into Unbinding Mechanisms for Precision Drug Design in Parkinsons Disease, J. Phys. Chem. B 2024, 128, 28, 6657–6669
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Abhishek Bera, Shreya Mukherjee, Niladri Patra. Exploring the Transmembrane Allostery in MexB: DB08385 Variant as Promising Inhibitor like Candidate Against Pseudomonas aeruginosa Antibiotic Resistance – A Computational Study, Phys. Chem. Chem. Phys., 2024,26, 17011-17027.
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Diship Srivastava, Niladri Patra, Elucidating Daptomycins Antibacterial Efficacy: Insights into the Tripartite Complex with Lipid II and Phospholipids in Bacterial Septum Membrane, J. Phys. Chem. B 2024, 128, 18, 4414–4427.
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Gourav Chakraborty, Mahima Sudhir Kolpe, Ambily Nath I.V, Avlokita Tiwari, Praapti Jayaswal, Niladri Patra, Computational structure-guided approach to simulate delamanid and pretomanid binding to mycobacterial F420 redox cycling proteins: identification of key determinants of resistance, Journal of Biomolecular Structure & Dynamics, accepted.
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Diship Srivastava, Biswajit Saha, Niladri Patra, Design of Saccharide Based Organic Binder for Low-grade Iron Ore Pelletization using Atomistic Simulations and Machine Learning Methods, J. Mol. Graphics Modell. 2024.
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Abhishek Bera, Rakesh Roy, Pritish Joshi, Niladri Patra, Machine Learning-Guided Discovery of AcrB and MexB Efflux Pump Inhibitors. JPCB, 128, 3, 648-663, 2024.
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Rakesh Roy, Niladri Patra, Probing the pH Sensitivity of OprM: Insights into Metastable States and Semi-Open Conformation, JPCB, 2024, 128, 3, 622-634
