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Jas Kalayan
ORCID
Publication Activity (10 Years)
Years Active: 2021-2024
Publications (10 Years): 4
Top Topics
Minimum Energy
Pairwise
Molecular Dynamics
Shannon Entropy
Top Venues
J. Comput. Aided Mol. Des.
J. Comput. Chem.
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Publications
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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.
J. Comput. Chem.
45 (14) (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.
J. Comput. Aided Mol. Des.
38 (1) (2024)
Hafiz Saqib Ali
,
Arghya Chakravorty
,
Jas Kalayan
,
Sam P. de Visser
,
Richard H. Henchman
Energy-entropy method using multiscale cell correlation to calculate binding free energies in the SAMPL8 host-guest challenge.
J. Comput. Aided Mol. Des.
35 (8) (2021)
Fabio Falcioni
,
Jas Kalayan
,
Richard H. Henchman
Energy-entropy prediction of octanol-water logP of SAMPL7 N-acyl sulfonamide bioisosters.
J. Comput. Aided Mol. Des.
35 (7) (2021)