Energy-entropy method using multiscale cell correlation to calculate binding free energies in the SAMPL8 host-guest challenge. - Hafiz Saqib Ali; Arghya Chakravorty; Jas Kalayan; Sam P. de Visser; Richard H. Henchman (J. Comput. Aided Mol. Des., 2021)

Energy-entropy prediction of octanol-water logP of SAMPL7 N-acyl sulfonamide bioisosters. - Fabio Falcioni; Jas Kalayan; Richard H. Henchman (J. Comput. Aided Mol. Des., 2021)

A neural network potential based on pairwise resolved atomic forces and energies. - Jas Kalayan; Ismaeel Ramzan; Christopher D. Williams; Richard A. Bryce; Neil A. Burton (J. Comput. Chem., 2024)

Molecular dynamics simulations as a guide for modulating small molecule aggregation. - Azam Nesabi; Jas Kalayan; Sara Al Rawashdeh; Mohammad A. Ghattas; Richard A. Bryce (J. Comput. Aided Mol. Des., 2024)