| 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 | 17 | 2020 |
| 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 | 13 | 2021 |
| Model for counterion binding and charge reversal on protein surfaces J Kalayan, RH Henchman, J Warwicker Molecular Pharmaceutics 17 (2), 595-603, 2019 | 9 | 2019 |
| Thermodynamic origin of differential excipient-lysozyme interactions J Kalayan, RA Curtis, J Warwicker, RH Henchman Frontiers in Molecular Biosciences 8, 689400, 2021 | 8 | 2021 |
| Convergence behaviour of solvation shells in simulated liquids J Kalayan, RH Henchman Physical Chemistry Chemical Physics 23 (8), 4892-4900, 2021 | 8 | 2021 |
| 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 | 5 | 2023 |
| 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 | 5 | 2021 |
| 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 | 2 | 2022 |
| 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, 2024 | 1 | 2024 |
| 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 | | 2024 |
| Stable and Accurate Atomistic Simulations of Flexible Molecules using Conformationally Generalisable Machine Learned Potentials CD Williams, J Kalayan, NA Burton, RA Bryce | | 2024 |
| Computational Studies of Protein-Excipient Interactions-Thermodynamic Theory Development and Application to Solutions J Kalayan PQDT-Global, 2021 | | 2021 |
Richard HenchmanSydney Medical School, University of SydneyVerified email at uni.sydney.edu.au
