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Journal of Chemical Information and Modeling
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December 13, 2025
A Hybrid OPES-eABF Framework for Efficient Exploration and Data-Driven Collective Variable Discovery in Complex Free-Energy Landscapes
Gourav Chakraborty, Niladri Patra
The 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 Inhibitor
Gourav Chakraborty, Niladri Patra
Physical 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 cells
Sunidhi Raj, Niladri Patra
Journal of Chemical Information and Modeling
|
September 16, 2023
Telescoping-Solvation-Box Protocol-Based Umbrella Sampling Method for Potential Mean Force Estimation
Diship Srivastava, Niladri Patra
Journal of Chemical Information and Modeling
|
November 13, 2025
Mapping Conformational and Kinetic Landscapes of 14-3-3σ/α-Synuclein Assembly via Variational Autoencoders and Markov State Models
Gourav Chakraborty, Niladri Patra
The Journal of Physical Chemistry. B
|
January 28, 2026
Elucidating the Role of Protein-Protein Interactions in Modulating Inhibitor Affinity and Release Mechanisms in Serine Arginine Protein Kinase
Shreya Mukherjee, Niladri Patra
The Journal of Physical Chemistry. B
|
May 1, 2024
Elucidating Daptomycin's Antibacterial Efficacy: Insights into the Tripartite Complex with Lipid II and Phospholipids in Bacterial Septum Membrane
Diship Srivastava, Niladri Patra
Journal of the American Chemical Society
|
April 6, 2011
Controlled self-assembly of filled micelles on nanotubes
Niladri Patra, Petr Král
The Journal of Physical Chemistry. B
|
September 20, 2022
Self-Uptake Mechanism of Polymyxin-Based Lipopeptide against Gram-Negative Bacterial Membrane: Role of the First Adsorbed Lipopeptide
Diship Srivastava, Niladri Patra
Journal of Chemical Information and Modeling
|
August 22, 2025
A Catalytic Perspective on Erythromycin Hydrolysis by Erythromycin Esterase C: Combined CpHMD and QM/MM Metadynamics Study
Abhishek Bera, Niladri Patra
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of 6
Search research articles
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Showing results (1-10 of 53) with videos related to
Sort By:
Page
of 6
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 Landscapes
Gourav Chakraborty, Niladri Patra
The 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 Inhibitor
Gourav Chakraborty, Niladri Patra
Physical 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 cells
Sunidhi Raj, Niladri Patra
Journal of Chemical Information and Modeling
|
September 16, 2023
Telescoping-Solvation-Box Protocol-Based Umbrella Sampling Method for Potential Mean Force Estimation
Diship Srivastava, Niladri Patra
Journal of Chemical Information and Modeling
|
November 13, 2025
Mapping Conformational and Kinetic Landscapes of 14-3-3σ/α-Synuclein Assembly via Variational Autoencoders and Markov State Models
Gourav Chakraborty, Niladri Patra
The Journal of Physical Chemistry. B
|
January 28, 2026
Elucidating the Role of Protein-Protein Interactions in Modulating Inhibitor Affinity and Release Mechanisms in Serine Arginine Protein Kinase
Shreya Mukherjee, Niladri Patra
The Journal of Physical Chemistry. B
|
May 1, 2024
Elucidating Daptomycin's Antibacterial Efficacy: Insights into the Tripartite Complex with Lipid II and Phospholipids in Bacterial Septum Membrane
Diship Srivastava, Niladri Patra
Journal of the American Chemical Society
|
April 6, 2011
Controlled self-assembly of filled micelles on nanotubes
Niladri Patra, Petr Král
The Journal of Physical Chemistry. B
|
September 20, 2022
Self-Uptake Mechanism of Polymyxin-Based Lipopeptide against Gram-Negative Bacterial Membrane: Role of the First Adsorbed Lipopeptide
Diship Srivastava, Niladri Patra
Journal of Chemical Information and Modeling
|
August 22, 2025
A Catalytic Perspective on Erythromycin Hydrolysis by Erythromycin Esterase C: Combined CpHMD and QM/MM Metadynamics Study
Abhishek Bera, Niladri Patra
Page
of 6