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Jas Kalayan

Showing results (1-10 of 11) with videos related to

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Physical Chemistry Chemical Physics : PCCP|February 22, 2021
Convergence behaviour of solvation shells in simulated liquidsJas Kalayan, Richard H Henchman
Journal of Computer-Aided Molecular Design|July 10, 2021
Energy-entropy prediction of octanol-water logP of SAMPL7 N-acyl sulfonamide bioisostersFabio Falcioni, Jas Kalayan, Richard H Henchman
Molecular Pharmaceutics|December 31, 2019
Model for Counterion Binding and Charge Reversal on Protein SurfacesJas Kalayan, Richard H Henchman, Jim Warwicker
Proteins|August 14, 2022
Total free energy analysis of fully hydrated proteinsJas Kalayan, Arghya Chakravorty, Jim Warwicker, et al.
Frontiers in Molecular Biosciences|June 28, 2021
Thermodynamic Origin of Differential Excipient-Lysozyme InteractionsJas Kalayan, Robin A Curtis, Jim Warwicker, et al.
Chemical Science|August 16, 2024
Stable and accurate atomistic simulations of flexible molecules using conformationally generalisable machine learned potentialsChristopher D Williams, Jas Kalayan, Neil A Burton, et al.
Journal of Computational Chemistry|January 29, 2024
A neural network potential based on pairwise resolved atomic forces and energiesJas Kalayan, Ismaeel Ramzan, Christopher D Williams, et al.
Journal of Computer-Aided Molecular Design|March 12, 2024
Molecular dynamics simulations as a guide for modulating small molecule aggregationAzam Nesabi, Jas Kalayan, Sara Al-Rawashdeh, et al.
Journal of Computer-Aided Molecular Design|July 15, 2021
Energy-entropy method using multiscale cell correlation to calculate binding free energies in the SAMPL8 host-guest challengeHafiz Saqib Ali, Arghya Chakravorty, Jas Kalayan, et al.
The Journal of Physical Chemistry. B|June 27, 2020
The Attraction of Water for Itself at Hydrophobic Quartz InterfacesQuinn A Besford, Andrew J Christofferson, Jas Kalayan, et al.
Pageof 2

Showing results (1-10 of 11) with videos related to

Sort By:
Pageof 2
Physical Chemistry Chemical Physics : PCCP|February 22, 2021
Convergence behaviour of solvation shells in simulated liquidsJas Kalayan, Richard H Henchman
Journal of Computer-Aided Molecular Design|July 10, 2021
Energy-entropy prediction of octanol-water logP of SAMPL7 N-acyl sulfonamide bioisostersFabio Falcioni, Jas Kalayan, Richard H Henchman
Molecular Pharmaceutics|December 31, 2019
Model for Counterion Binding and Charge Reversal on Protein SurfacesJas Kalayan, Richard H Henchman, Jim Warwicker
Proteins|August 14, 2022
Total free energy analysis of fully hydrated proteinsJas Kalayan, Arghya Chakravorty, Jim Warwicker, et al.
Frontiers in Molecular Biosciences|June 28, 2021
Thermodynamic Origin of Differential Excipient-Lysozyme InteractionsJas Kalayan, Robin A Curtis, Jim Warwicker, et al.
Chemical Science|August 16, 2024
Stable and accurate atomistic simulations of flexible molecules using conformationally generalisable machine learned potentialsChristopher D Williams, Jas Kalayan, Neil A Burton, et al.
Journal of Computational Chemistry|January 29, 2024
A neural network potential based on pairwise resolved atomic forces and energiesJas Kalayan, Ismaeel Ramzan, Christopher D Williams, et al.
Journal of Computer-Aided Molecular Design|March 12, 2024
Molecular dynamics simulations as a guide for modulating small molecule aggregationAzam Nesabi, Jas Kalayan, Sara Al-Rawashdeh, et al.
Journal of Computer-Aided Molecular Design|July 15, 2021
Energy-entropy method using multiscale cell correlation to calculate binding free energies in the SAMPL8 host-guest challengeHafiz Saqib Ali, Arghya Chakravorty, Jas Kalayan, et al.
The Journal of Physical Chemistry. B|June 27, 2020
The Attraction of Water for Itself at Hydrophobic Quartz InterfacesQuinn A Besford, Andrew J Christofferson, Jas Kalayan, et al.
Pageof 2