Jas Kalayan

Publication Activity (10 Years)

Years Active: 2020-2024
Publications (10 Years): 11

Top Topics

Molecular Dynamics Simulations

Top Venues

Journal of computer-aided molecular design

Journal of computational chemistry

Chemical science

Physical chemistry chemical physics : PCCP

This page only lists publications with an associated author ORCID identifier.

Publications

Azam Nesabi, Jas Kalayan, Sara Al-Rawashdeh, Mohammad A Ghattas, Richard A Bryce
Molecular dynamics simulations as a guide for modulating small molecule aggregation. Journal of computer-aided molecular design 38 (1) (2024)
Azam Nesabi, Jas Kalayan, Sara Al-Rawashdeh, Mohammad A Ghattas, Richard A Bryce
Molecular dynamics simulations as a guide for modulating small molecule aggregation. Journal of computer-aided molecular design 38 (1) (2024)
Jas Kalayan, Ismaeel Ramzan, Christopher D Williams, Richard A Bryce, Neil A Burton
A neural network potential based on pairwise resolved atomic forces and energies. Journal of computational chemistry (2024)
Jas Kalayan, Ismaeel Ramzan, Christopher D Williams, Richard A Bryce, Neil A Burton
A neural network potential based on pairwise resolved atomic forces and energies. Journal of computational chemistry (2024)
Azam Nesabi, Jas Kalayan, Sara Al-Rawashdeh, Mohammad A Ghattas, Richard A Bryce
Molecular dynamics simulations as a guide for modulating small molecule aggregation. Journal of computer-aided molecular design 38 (1) (2024)
Christopher D Williams, Jas Kalayan, Neil A Burton, Richard A Bryce
Stable and accurate atomistic simulations of flexible molecules using conformationally generalisable machine learned potentials. Chemical science 15 (32) (2024)
Christopher D Williams, Jas Kalayan, Neil A Burton, Richard A Bryce
Stable and accurate atomistic simulations of flexible molecules using conformationally generalisable machine learned potentials. Chemical science 15 (32) (2024)
Jas Kalayan, Ismaeel Ramzan, Christopher D Williams, Richard A Bryce, Neil A Burton
A neural network potential based on pairwise resolved atomic forces and energies. Journal of computational chemistry 45 (14) (2024)
Jas Kalayan, Arghya Chakravorty, Jim Warwicker, Richard H Henchman
Total free energy analysis of fully hydrated proteins. Proteins (2022)
Jas Kalayan, Richard H Henchman
Convergence behaviour of solvation shells in simulated liquids. Physical chemistry chemical physics : PCCP 23 (8) (2021)
Jas Kalayan, Richard H Henchman, Jim Warwicker
Model for Counterion Binding and Charge Reversal on Protein Surfaces. Molecular pharmaceutics 17 (2) (2020)