Dr. Niladri Patra Research Group
Department of Chemistry and Chemical Biology, IIT(ISM) Dhanbad
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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Diship Srivastava, Niladri Patra, Elucidating Daptomycins Antibacterial Efficacy: Insights into the Tripartite Complex with Lipid II and Phospholipids in Bacterial Septum Membrane, JPCB accepted.
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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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Debayan Basu, Barshali Ghosh, Diship Srivastava, Niladri Patra and Hari Pada Nayek, Mononuclear Organogermanium(IV) Catalysts for [3+2] Cycloaddition Reaction, Dalton Trans., 2024,53, 5648-5657.
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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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Aman Mishra, Diship Srivastava, Niladri Patra, Sumanta Padhi, Formate Dehydrogenase Activity by a Cu(II)-based Molecular Catalyst and Deciphering the Mechanism by DFT studies, Dalton Trans., 2024,53, 1209-1220.
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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
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Kousik Kumar Bhanja, Madhur Sharma, Niladri Patra, Uncovering the structural and binding insights of dual inhibitors simultaneously targeting two distinct sites on EGFR kinase, J. Phys. Chem. B 2023, 127, 50, 10749–10765.
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Enhanced Uptake of Anticancer C6-Pep Dimer in Model Membrane Caused by Differential pKa in Acidic Microenvironment. J. Phys. Chem. B 2023, 127, 45, 9747–9758.
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In silico structural and mechanical insights into bedaquiline resistance associated with high-grade non-synonymous mutations in atpE, mmpR5, and pepQ. Journal of Biomolecular Structure & Dynamics, Accepted.
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Telescoping-Solvation-Box Protocol based Umbrella Sampling Method for Potential Mean Force Estimation, J. Chem. Inf. Model. 2023, 63, 19, 6109–6117.
