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Journal of Chemical Information and Modeling
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July 9, 2020
Hybrid Alchemical Free Energy/Machine-Learning Methodology for the Computation of Hydration Free Energies
Jenke Scheen, Wilson Wu, Antonia S J S Mey, et al.
The Journal of Physical Chemistry. A
|
May 8, 2024
EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment
Yuanqing Wang, Iván Pulido, Kenichiro Takaba, et al.
Biorxiv : the Preprint Server for Biology
|
October 3, 2025
How many crystal structures do you need to trust your docking results?
Alexander Matthew Payne, Benjamin Kaminow, Hugo MacDermott-Opeskin, et al.
The Journal of Physical Chemistry. B
|
February 20, 2025
IMERGE-FEP: Improving Relative Free Energy Calculation Convergence with Chemical Intermediates
Linde Schoenmaker, Daan A Jiskoot, Jenke Scheen, et al.
Biorxiv : the Preprint Server for Biology
|
August 6, 2025
A Structure-Based Computational Pipeline for Broad-Spectrum Antiviral Discovery
Maria A Castellanos, Alexander M Payne, Jenke Scheen, et al.
Living Journal of Computational Molecular Science
|
August 30, 2021
Best Practices for Alchemical Free Energy Calculations [Article v1.0]
Antonia S J S Mey, Bryce K Allen, Hannah E Bruce Macdonald, et al.
Biorxiv : the Preprint Server for Biology
|
March 10, 2025
Prospective evaluation of structure-based simulations reveal their ability to predict the impact of kinase mutations on inhibitor binding
Sukrit Singh, Vytautas Gapsys, Matteo Aldeghi, et al.
The Journal of Physical Chemistry. B
|
March 7, 2025
Prospective Evaluation of Structure-Based Simulations Reveal Their Ability to Predict the Impact of Kinase Mutations on Inhibitor Binding
Sukrit Singh, Vytautas Gapsys, Matteo Aldeghi, et al.
Research Square
|
February 24, 2025
Crystallographic fragment screening and deep mutational scanning of Zika virus NS2B-NS3 protease enable development of resistance-resilient inhibitors
Frank von Delft, Xiaomin Ni, R Richardson, et al.
Biorxiv : the Preprint Server for Biology
|
May 15, 2024
High-throughput crystallographic fragment screening of Zika virus NS3 Helicase
Andre S Godoy, Nathalya C M R Mesquita, Gabriela Dias Noske, et al.
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Search research articles
Search
Showing results (1-10 of 15) with videos related to
Sort By:
Page
of 2
Journal of Chemical Information and Modeling
|
July 9, 2020
Hybrid Alchemical Free Energy/Machine-Learning Methodology for the Computation of Hydration Free Energies
Jenke Scheen, Wilson Wu, Antonia S J S Mey, et al.
The Journal of Physical Chemistry. A
|
May 8, 2024
EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment
Yuanqing Wang, Iván Pulido, Kenichiro Takaba, et al.
Biorxiv : the Preprint Server for Biology
|
October 3, 2025
How many crystal structures do you need to trust your docking results?
Alexander Matthew Payne, Benjamin Kaminow, Hugo MacDermott-Opeskin, et al.
The Journal of Physical Chemistry. B
|
February 20, 2025
IMERGE-FEP: Improving Relative Free Energy Calculation Convergence with Chemical Intermediates
Linde Schoenmaker, Daan A Jiskoot, Jenke Scheen, et al.
Biorxiv : the Preprint Server for Biology
|
August 6, 2025
A Structure-Based Computational Pipeline for Broad-Spectrum Antiviral Discovery
Maria A Castellanos, Alexander M Payne, Jenke Scheen, et al.
Living Journal of Computational Molecular Science
|
August 30, 2021
Best Practices for Alchemical Free Energy Calculations [Article v1.0]
Antonia S J S Mey, Bryce K Allen, Hannah E Bruce Macdonald, et al.
Biorxiv : the Preprint Server for Biology
|
March 10, 2025
Prospective evaluation of structure-based simulations reveal their ability to predict the impact of kinase mutations on inhibitor binding
Sukrit Singh, Vytautas Gapsys, Matteo Aldeghi, et al.
The Journal of Physical Chemistry. B
|
March 7, 2025
Prospective Evaluation of Structure-Based Simulations Reveal Their Ability to Predict the Impact of Kinase Mutations on Inhibitor Binding
Sukrit Singh, Vytautas Gapsys, Matteo Aldeghi, et al.
Research Square
|
February 24, 2025
Crystallographic fragment screening and deep mutational scanning of Zika virus NS2B-NS3 protease enable development of resistance-resilient inhibitors
Frank von Delft, Xiaomin Ni, R Richardson, et al.
Biorxiv : the Preprint Server for Biology
|
May 15, 2024
High-throughput crystallographic fragment screening of Zika virus NS3 Helicase
Andre S Godoy, Nathalya C M R Mesquita, Gabriela Dias Noske, et al.
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