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Journal of Chemical Information and Modeling
|
May 14, 2026
Mutation-Driven Remodeling of the LRRK2 Kinase Free-Energy Landscape and Its Consequences for Conformational Transitions and Inhibitor Binding Affinity
Rajesh Ghosh, Kousik K Bhanja, Niladri Patra
Plos One
|
August 27, 2016
Computational Investigation of the Interplay of Substrate Positioning and Reactivity in Catechol O-Methyltransferase
Niladri Patra, Efthymios I Ioannidis, Heather J Kulik
Journal of Computational Chemistry
|
February 23, 2011
A fast empirical GAFF compatible partial atomic charge assignment scheme for modeling interactions of small molecules with biomolecular targets
Goutam Mukherjee, Niladri Patra, Poranjyoti Barua, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 11, 2025
Optimizing oil detachment from silica surfaces using gemini surfactants and functionalized silica nanoparticles: a combined molecular dynamics and machine learning approach
Gourav Chakraborty, Keka Ojha, Ajay Mandal, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
February 10, 2026
Effect of Cholesterol on the Gramicidin A Induced Membrane Curvature and Order Parameter
Diship Srivastava, Shreya Mukherjee, Muskan Begom, et al.
The Journal of Physical Chemistry. B
|
January 10, 2024
Machine Learning-Guided Discovery of AcrB and MexB Efflux Pump Inhibitors
Abhishek Bera, Rakesh Kumar Roy, Pritish Joshi, et al.
The Journal of Physical Chemistry. B
|
June 1, 2024
Decoding Inhibitor Egression from Wild-Type and G2019S Mutant LRRK2 Kinase: Insights into Unbinding Mechanisms for Precision Drug Design in Parkinson's Disease
Avigyan Naskar, Rakesh K Roy, Diship Srivastava, et al.
Organic Letters
|
August 30, 2025
Arylthianthrenium Salts Enabled Palladium-Catalyzed Regioselective Arylation: Access to Value-Added 7-Azaindoles
Siddhartha Paul, Vishal Talukdar, Diship Srivastava, 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 Study
Avigyan Naskar, Kousik Kumar Bhanja, Rakesh Kumar Roy, et al.
Journal of Biomolecular Structure & Dynamics
|
September 13, 2023
Structural insight into G2019S mutated LRRK2 kinase and brain-penetrant type I inhibitor complex: a molecular dynamics approach
Avigyan Naskar, Kousik K Bhanja, Rakesh K Roy, et al.
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of 6
Search research articles
Search
Showing results (31-40 of 53) with videos related to
Sort By:
Page
of 6
Journal of Chemical Information and Modeling
|
May 14, 2026
Mutation-Driven Remodeling of the LRRK2 Kinase Free-Energy Landscape and Its Consequences for Conformational Transitions and Inhibitor Binding Affinity
Rajesh Ghosh, Kousik K Bhanja, Niladri Patra
Plos One
|
August 27, 2016
Computational Investigation of the Interplay of Substrate Positioning and Reactivity in Catechol O-Methyltransferase
Niladri Patra, Efthymios I Ioannidis, Heather J Kulik
Journal of Computational Chemistry
|
February 23, 2011
A fast empirical GAFF compatible partial atomic charge assignment scheme for modeling interactions of small molecules with biomolecular targets
Goutam Mukherjee, Niladri Patra, Poranjyoti Barua, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 11, 2025
Optimizing oil detachment from silica surfaces using gemini surfactants and functionalized silica nanoparticles: a combined molecular dynamics and machine learning approach
Gourav Chakraborty, Keka Ojha, Ajay Mandal, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
February 10, 2026
Effect of Cholesterol on the Gramicidin A Induced Membrane Curvature and Order Parameter
Diship Srivastava, Shreya Mukherjee, Muskan Begom, et al.
The Journal of Physical Chemistry. B
|
January 10, 2024
Machine Learning-Guided Discovery of AcrB and MexB Efflux Pump Inhibitors
Abhishek Bera, Rakesh Kumar Roy, Pritish Joshi, et al.
The Journal of Physical Chemistry. B
|
June 1, 2024
Decoding Inhibitor Egression from Wild-Type and G2019S Mutant LRRK2 Kinase: Insights into Unbinding Mechanisms for Precision Drug Design in Parkinson's Disease
Avigyan Naskar, Rakesh K Roy, Diship Srivastava, et al.
Organic Letters
|
August 30, 2025
Arylthianthrenium Salts Enabled Palladium-Catalyzed Regioselective Arylation: Access to Value-Added 7-Azaindoles
Siddhartha Paul, Vishal Talukdar, Diship Srivastava, 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 Study
Avigyan Naskar, Kousik Kumar Bhanja, Rakesh Kumar Roy, et al.
Journal of Biomolecular Structure & Dynamics
|
September 13, 2023
Structural insight into G2019S mutated LRRK2 kinase and brain-penetrant type I inhibitor complex: a molecular dynamics approach
Avigyan Naskar, Kousik K Bhanja, Rakesh K Roy, et al.
Page
of 6