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Jas Kalayan
Jas Kalayan
Postdoctoral Research Associate, University of Manchester
Подтвержден адрес электронной почты в домене manchester.ac.uk - Главная страница
Название
Процитировано
Процитировано
Год
The attraction of water for itself at hydrophobic quartz interfaces
QA Besford, AJ Christofferson, J Kalayan, JU Sommer, RH Henchman
The Journal of Physical Chemistry B 124 (29), 6369-6375, 2020
212020
Energy–entropy method using multiscale cell correlation to calculate binding free energies in the SAMPL8 host–guest challenge
HS Ali, A Chakravorty, J Kalayan, SP de Visser, RH Henchman
Journal of computer-aided molecular design 35, 911-921, 2021
162021
Model for counterion binding and charge reversal on protein surfaces
J Kalayan, RH Henchman, J Warwicker
Molecular Pharmaceutics 17 (2), 595-603, 2019
102019
Convergence behaviour of solvation shells in simulated liquids
J Kalayan, RH Henchman
Physical Chemistry Chemical Physics 23 (8), 4892-4900, 2021
92021
Thermodynamic origin of differential excipient-lysozyme interactions
J Kalayan, RA Curtis, J Warwicker, RH Henchman
Frontiers in Molecular Biosciences 8, 689400, 2021
82021
Total free energy analysis of fully hydrated proteins
J Kalayan, A Chakravorty, J Warwicker, RH Henchman
Proteins: Structure, Function, and Bioinformatics 91 (1), 74-90, 2023
72023
Energy-entropy prediction of octanol–water logP of SAMPL7 N-acyl sulfonamide bioisosters
F Falcioni, J Kalayan, RH Henchman
Journal of computer-aided molecular design 35, 831-840, 2021
62021
Molecular dynamics simulations as a guide for modulating small molecule aggregation
A Nesabi, J Kalayan, S Al-Rawashdeh, MA Ghattas, RA Bryce
Journal of Computer-Aided Molecular Design 38 (1), 11, 2024
42024
A neural network potential based on pairwise resolved atomic forces and energies
J Kalayan, I Ramzan, CD Williams, RA Bryce, NA Burton
Journal of Computational Chemistry 45 (14), 1143-1151, 2024
22024
Machine learning of atomic forces from quantum mechanics: An approach based on pairwise interatomic forces
I Ramzan, J Kalayan, L Kong, RA Bryce, NA Burton
International Journal of Quantum Chemistry 122 (21), e26984, 2022
22022
Stable and Accurate Atomistic Simulations of Flexible Molecules using Conformationally Generalisable Machine Learned Potentials
CD Williams, J Kalayan, NA Burton, RA Bryce
12024
Human class B1 GPCR modulation by plasma membrane lipids
KW Chao, L Wong, A Oqua, J Kalayan, Y Manchanda, J Gebbie-Rayet, ...
bioRxiv, 2024.12. 19.629375, 2024
2024
Computational Studies of Protein-Excipient Interactions-Thermodynamic Theory Development and Application to Solutions
J Kalayan
PQDT-Global, 2021
2021
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Статьи 1–13