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Journal of Chemical Theory and Computation
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January 25, 2021
TIES 20: Relative Binding Free Energy with a Flexible Superimposition Algorithm and Partial Ring Morphing
Mateusz K Bieniek, Agastya P Bhati, Shunzhou Wan, et al.
Digital Discovery
|
January 16, 2025
Active learning driven prioritisation of compounds from on-demand libraries targeting the SARS-CoV-2 main protease
Ben Cree, Mateusz K Bieniek, Siddique Amin, et al.
Journal of Chemical Theory and Computation
|
May 29, 2023
Long Time Scale Ensemble Methods in Molecular Dynamics: Ligand-Protein Interactions and Allostery in SARS-CoV-2 Targets
Agastya P Bhati, Art Hoti, Andrew Potterton, et al.
Journal of Chemical Information and Modeling
|
January 31, 2023
TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal
Mateusz K Bieniek, Alexander D Wade, Agastya P Bhati, et al.
Communications Chemistry
|
November 2, 2022
An open-source molecular builder and free energy preparation workflow
Mateusz K Bieniek, Ben Cree, Rachael Pirie, et al.
Journal of Chemical Information and Modeling
|
June 20, 2025
CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13
Oleksandra Herasymenko, Madhushika Silva, Abd Al-Aziz A Abu-Saleh, et al.
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of 1
Search research articles
Search
Showing results (1-10 of 6) with videos related to
Sort By:
Page
of 1
Journal of Chemical Theory and Computation
|
January 25, 2021
TIES 20: Relative Binding Free Energy with a Flexible Superimposition Algorithm and Partial Ring Morphing
Mateusz K Bieniek, Agastya P Bhati, Shunzhou Wan, et al.
Digital Discovery
|
January 16, 2025
Active learning driven prioritisation of compounds from on-demand libraries targeting the SARS-CoV-2 main protease
Ben Cree, Mateusz K Bieniek, Siddique Amin, et al.
Journal of Chemical Theory and Computation
|
May 29, 2023
Long Time Scale Ensemble Methods in Molecular Dynamics: Ligand-Protein Interactions and Allostery in SARS-CoV-2 Targets
Agastya P Bhati, Art Hoti, Andrew Potterton, et al.
Journal of Chemical Information and Modeling
|
January 31, 2023
TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal
Mateusz K Bieniek, Alexander D Wade, Agastya P Bhati, et al.
Communications Chemistry
|
November 2, 2022
An open-source molecular builder and free energy preparation workflow
Mateusz K Bieniek, Ben Cree, Rachael Pirie, et al.
Journal of Chemical Information and Modeling
|
June 20, 2025
CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13
Oleksandra Herasymenko, Madhushika Silva, Abd Al-Aziz A Abu-Saleh, et al.
Page
of 1