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Journal of Chemical Theory and Computation
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July 9, 2024
Incorporating Prior Knowledge in the Seeds of Adaptive Sampling Molecular Dynamics Simulations of Ligand Transport in Enzymes with Buried Active Sites
Dheeraj Kumar Sarkar, Bartlomiej Surpeta, Jan Brezovsky
The Journal of Physical Chemistry. B
|
March 26, 2026
Integrating Molecular Dynamics and Deep Learning to Elucidate Conformational Plasticity Underlying the Reduced Activity of Glycocin F
Dheeraj Kumar Sarkar, Subinoy Adhikari, Avadhesha Surolia
Proteins
|
July 19, 2023
Atomic visualization of flipped-back conformations of high mannose glycans interacting with cargo lectins: An MD simulation perspective
Nisha Grandhi Jayaprakash, Dheeraj Kumar Sarkar, Avadhesha Surolia
The Journal of Physical Chemistry. B
|
September 13, 2024
Understanding the Effect of Ionic Liquid-Mediated Solvent Engineering on the Kinetics and Thermodynamic Stability of Phenylalanine Ammonia-Lyase
Pranav Bharadwaj, Avishak Barua, Meena Bisht, et al.
ACS Sustainable Chemistry & Engineering
|
April 3, 2026
Stoichiometrically Engineered Hydrated Ionic Liquids Enabling Reinforcement of Enzyme Cascade with Improved Thermodynamic Stability
Sagar Biswas, Dheeraj Kumar Sarkar, Aaftaab Sethi, et al.
ACS Nano
|
November 26, 2025
Controlling Nanopore Dynamics via Loop Stapling and Unstapling for Tunable Substrate Transport
Arya Krishna, Neethu Puthumadathil, Dheeraj Kumar Sarkar, et al.
The Journal of Physical Chemistry. B
|
December 21, 2023
Suitability of Adenosine Derivatives in Improving the Activity and Stability of Cytochrome c under Stress: Insights into the Effect of Phosphate Groups
Pranav Bharadwaj, Sachin M Shet, Meena Bisht, et al.
Bioinformatics (Oxford, England)
|
December 31, 2021
TransportTools: a library for high-throughput analyses of internal voids in biomolecules and ligand transport through them
Jan Brezovsky, Aravind Selvaram Thirunavukarasu, Bartlomiej Surpeta, et al.
Page
of 1
Search research articles
Search
Showing results (1-10 of 8) with videos related to
Sort By:
Page
of 1
Journal of Chemical Theory and Computation
|
July 9, 2024
Incorporating Prior Knowledge in the Seeds of Adaptive Sampling Molecular Dynamics Simulations of Ligand Transport in Enzymes with Buried Active Sites
Dheeraj Kumar Sarkar, Bartlomiej Surpeta, Jan Brezovsky
The Journal of Physical Chemistry. B
|
March 26, 2026
Integrating Molecular Dynamics and Deep Learning to Elucidate Conformational Plasticity Underlying the Reduced Activity of Glycocin F
Dheeraj Kumar Sarkar, Subinoy Adhikari, Avadhesha Surolia
Proteins
|
July 19, 2023
Atomic visualization of flipped-back conformations of high mannose glycans interacting with cargo lectins: An MD simulation perspective
Nisha Grandhi Jayaprakash, Dheeraj Kumar Sarkar, Avadhesha Surolia
The Journal of Physical Chemistry. B
|
September 13, 2024
Understanding the Effect of Ionic Liquid-Mediated Solvent Engineering on the Kinetics and Thermodynamic Stability of Phenylalanine Ammonia-Lyase
Pranav Bharadwaj, Avishak Barua, Meena Bisht, et al.
ACS Sustainable Chemistry & Engineering
|
April 3, 2026
Stoichiometrically Engineered Hydrated Ionic Liquids Enabling Reinforcement of Enzyme Cascade with Improved Thermodynamic Stability
Sagar Biswas, Dheeraj Kumar Sarkar, Aaftaab Sethi, et al.
ACS Nano
|
November 26, 2025
Controlling Nanopore Dynamics via Loop Stapling and Unstapling for Tunable Substrate Transport
Arya Krishna, Neethu Puthumadathil, Dheeraj Kumar Sarkar, et al.
The Journal of Physical Chemistry. B
|
December 21, 2023
Suitability of Adenosine Derivatives in Improving the Activity and Stability of Cytochrome c under Stress: Insights into the Effect of Phosphate Groups
Pranav Bharadwaj, Sachin M Shet, Meena Bisht, et al.
Bioinformatics (Oxford, England)
|
December 31, 2021
TransportTools: a library for high-throughput analyses of internal voids in biomolecules and ligand transport through them
Jan Brezovsky, Aravind Selvaram Thirunavukarasu, Bartlomiej Surpeta, et al.
Page
of 1