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Jas Kalayan

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2020 – today

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2024
[j4]
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  - journals/jcamd/NesabiKRGB24
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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): 11 (2024)
[j3]
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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): 1143-1151 (2024)
2021
[j2]
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  - journals/jcamd/FalcioniKH21
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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): 831-840 (2021)
[j1]
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  - journals/jcamd/AliCKVH21
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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): 911-921 (2021)

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