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The Journal of Physical Chemistry. B|December 4, 2023
Probing the pH Sensitivity of OprM: Insights into Metastable States and Semi-Open ConformationRakesh Kumar Roy, Niladri PatraThe Journal of Physical Chemistry. B|May 9, 2022
Prediction of COMT Inhibitors Using Machine Learning and Molecular Dynamics MethodsRakesh Kumar Roy, Niladri PatraChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|October 20, 2020
Configuration Flipping in Distal Pocket of Multidrug Transporter MexB Impacts the Efflux Inhibitory MechanismRakesh Kumar Roy, Niladri PatraPhysical Chemistry Chemical Physics : PCCP|December 2, 2024
SARS-CoV-2 variants and bebtelovimab: immune escape mechanisms revealed by computational studiesRakesh Kumar Roy, Madhur Sharma, Niladri PatraJournal of Chemical Information and Modeling|July 16, 2024
Insights into Allosteric Inhibition of the AcrB Efflux Pump: Role of Distinct Binding Pockets, Protomer Preferences, and Crosstalk DisruptionRakesh Kumar Roy, Abhishek Bera, Niladri PatraThe Journal of Physical Chemistry. B|January 10, 2024
Machine Learning-Guided Discovery of AcrB and MexB Efflux Pump InhibitorsAbhishek Bera, Rakesh Kumar Roy, Pritish Joshi, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|August 16, 2023
Role of the Residue Q1919 in Increasing Kinase Activity of G2019S LRRK2 Kinase: A Computational StudyAvigyan Naskar, Kousik Kumar Bhanja, Rakesh Kumar Roy, et al.Journal of Chemical Information and Modeling|December 13, 2025
A Hybrid OPES-eABF Framework for Efficient Exploration and Data-Driven Collective Variable Discovery in Complex Free-Energy LandscapesGourav Chakraborty, Niladri PatraThe Journal of Physical Chemistry. B|June 10, 2024
Elucidating the Molecular Basis of 14-3-3 Interaction with α-Synuclein: Insights from Molecular Dynamics Simulations and the Design of a Novel Protein-Protein Interaction InhibitorGourav Chakraborty, Niladri PatraPhysical Chemistry Chemical Physics : PCCP|July 8, 2026
Integrated first-principles, SCAPS-1D, and a ML framework for numerical modelling and performance optimization of BaXS<sub>3</sub> (X = Zr, Hf)-based perovskite solar cellsSunidhi Raj, Niladri PatraPageof 6