• Diship Srivastava and Niladri Patra. Improving the Computational Efficiency of the Adaptive Biasing Force Sampling by Leveraging the Telescopic-Solvation Scheme. JCTC ASAP

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• Rakesh Roy, Madhur Sharma, Niladri Patra. SARS-CoV-2 Variants and Bebtelovimab: Immune Escape Mechanisms Revealed by Computational Studies, PCCP Accepted.​

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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 ASAP

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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

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