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Journal of Chemical Theory and Computation
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December 7, 2024
Improving the Computational Efficiency of the Adaptive Biasing Force Sampling by Leveraging the Telescopic-Solvation Scheme
Diship Srivastava, Niladri Patra
The Journal of Physical Chemistry. B
|
September 30, 2023
Enhanced Uptake of Anticancer C6-Pep Dimer in a Model Membrane Caused by Differential p<i>K</i><sub>a</sub> in Acidic Microenvironment
Diship Srivastava, Niladri Patra
The Journal of Physical Chemistry. B
|
December 4, 2023
Probing the pH Sensitivity of OprM: Insights into Metastable States and Semi-Open Conformation
Rakesh Kumar Roy, Niladri Patra
The Journal of Physical Chemistry. B
|
May 9, 2022
Prediction of COMT Inhibitors Using Machine Learning and Molecular Dynamics Methods
Rakesh Kumar Roy, Niladri Patra
Chemphyschem : 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 Mechanism
Rakesh Kumar Roy, Niladri Patra
Physical Review. E
|
September 28, 2017
Layer-by-layer assembly of patchy particles as a route to nontrivial structures
Niladri Patra, Alexei V Tkachenko
The Journal of Physical Chemistry. B
|
March 7, 2025
Identification of Novel Fourth-Generation Allosteric Inhibitors Targeting Inactive State of EGFR T790M/L858R/C797S and T790M/L858R Mutations: A Combined Machine Learning and Molecular Dynamics Approach
Kousik K Bhanja, Niladri Patra
The Journal of Chemical Physics
|
March 18, 2014
Porous carbon nanotubes: molecular absorption, transport, and separation
Irena Yzeiri, Niladri Patra, Petr Král
The Journal of Physical Chemistry. B
|
July 7, 2025
Mechanistic Insights into Ligand-Mediated Modulation of 14-3-3η/Parkin Interaction through Molecular Dynamics and Enhanced Sampling Simulations
Gourav Chakraborty, Upasana Deka, Niladri Patra
Journal of Chemical Theory and Computation
|
June 29, 2025
Exploring Metastable States along UUCG Unfolding Pathway Using Drude Force Field
Diship Srivastava, Shreya Mukherjee, Niladri Patra
Page
of 6
Search research articles
Search
Showing results (11-20 of 53) with videos related to
Sort By:
Page
of 6
Journal of Chemical Theory and Computation
|
December 7, 2024
Improving the Computational Efficiency of the Adaptive Biasing Force Sampling by Leveraging the Telescopic-Solvation Scheme
Diship Srivastava, Niladri Patra
The Journal of Physical Chemistry. B
|
September 30, 2023
Enhanced Uptake of Anticancer C6-Pep Dimer in a Model Membrane Caused by Differential p<i>K</i><sub>a</sub> in Acidic Microenvironment
Diship Srivastava, Niladri Patra
The Journal of Physical Chemistry. B
|
December 4, 2023
Probing the pH Sensitivity of OprM: Insights into Metastable States and Semi-Open Conformation
Rakesh Kumar Roy, Niladri Patra
The Journal of Physical Chemistry. B
|
May 9, 2022
Prediction of COMT Inhibitors Using Machine Learning and Molecular Dynamics Methods
Rakesh Kumar Roy, Niladri Patra
Chemphyschem : 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 Mechanism
Rakesh Kumar Roy, Niladri Patra
Physical Review. E
|
September 28, 2017
Layer-by-layer assembly of patchy particles as a route to nontrivial structures
Niladri Patra, Alexei V Tkachenko
The Journal of Physical Chemistry. B
|
March 7, 2025
Identification of Novel Fourth-Generation Allosteric Inhibitors Targeting Inactive State of EGFR T790M/L858R/C797S and T790M/L858R Mutations: A Combined Machine Learning and Molecular Dynamics Approach
Kousik K Bhanja, Niladri Patra
The Journal of Chemical Physics
|
March 18, 2014
Porous carbon nanotubes: molecular absorption, transport, and separation
Irena Yzeiri, Niladri Patra, Petr Král
The Journal of Physical Chemistry. B
|
July 7, 2025
Mechanistic Insights into Ligand-Mediated Modulation of 14-3-3η/Parkin Interaction through Molecular Dynamics and Enhanced Sampling Simulations
Gourav Chakraborty, Upasana Deka, Niladri Patra
Journal of Chemical Theory and Computation
|
June 29, 2025
Exploring Metastable States along UUCG Unfolding Pathway Using Drude Force Field
Diship Srivastava, Shreya Mukherjee, Niladri Patra
Page
of 6