Search research articles
Contact Us
Filters
Showing results (1-10 of 11) with videos related to
Page
of 2
Sort By:
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.
Journal of Chemical Theory and Computation
|
July 14, 2023
Identifying and Overcoming the Sampling Challenges in Relative Binding Free Energy Calculations of a Model Protein:Protein Complex
Ivy Zhang, Dominic A Rufa, Iván Pulido, et al.
Journal of Chemical Theory and Computation
|
January 2, 2024
Correction to Identifying and Overcoming the Sampling Challenges in Relative Binding Free Energy Calculations of a Model Protein:Protein Complex
Ivy Zhang, Dominic A Rufa, Iván Pulido, et al.
Biorxiv : the Preprint Server for Biology
|
March 22, 2023
Identifying and overcoming the sampling challenges in relative binding free energy calculations of a model protein:protein complex
Ivy Zhang, Dominic A Rufa, Iván Pulido, 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.
Chemical Science
|
November 9, 2022
End-to-end differentiable construction of molecular mechanics force fields
Yuanqing Wang, Josh Fass, Benjamin Kaminow, 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.
Biorxiv : the Preprint Server for Biology
|
September 24, 2024
Lessons learned during the journey of data: from experiment to model for predicting kinase affinity, selectivity, polypharmacology, and resistance
Raquel López-Ríos de Castro, Jaime Rodríguez-Guerra, David Schaller, et al.
Chemical Science
|
August 16, 2024
Machine-learned molecular mechanics force fields from large-scale quantum chemical data
Kenichiro Takaba, Anika J Friedman, Chapin E Cavender, et al.
Journal of Chemical Information and Modeling
|
May 21, 2026
Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE
Hannah M Baumann, Joshua T Horton, Michael M Henry, et al.
Page
of 2
Search research articles
Search
Showing results (1-10 of 11) with videos related to
Sort By:
Page
of 2
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.
Journal of Chemical Theory and Computation
|
July 14, 2023
Identifying and Overcoming the Sampling Challenges in Relative Binding Free Energy Calculations of a Model Protein:Protein Complex
Ivy Zhang, Dominic A Rufa, Iván Pulido, et al.
Journal of Chemical Theory and Computation
|
January 2, 2024
Correction to Identifying and Overcoming the Sampling Challenges in Relative Binding Free Energy Calculations of a Model Protein:Protein Complex
Ivy Zhang, Dominic A Rufa, Iván Pulido, et al.
Biorxiv : the Preprint Server for Biology
|
March 22, 2023
Identifying and overcoming the sampling challenges in relative binding free energy calculations of a model protein:protein complex
Ivy Zhang, Dominic A Rufa, Iván Pulido, 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.
Chemical Science
|
November 9, 2022
End-to-end differentiable construction of molecular mechanics force fields
Yuanqing Wang, Josh Fass, Benjamin Kaminow, 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.
Biorxiv : the Preprint Server for Biology
|
September 24, 2024
Lessons learned during the journey of data: from experiment to model for predicting kinase affinity, selectivity, polypharmacology, and resistance
Raquel López-Ríos de Castro, Jaime Rodríguez-Guerra, David Schaller, et al.
Chemical Science
|
August 16, 2024
Machine-learned molecular mechanics force fields from large-scale quantum chemical data
Kenichiro Takaba, Anika J Friedman, Chapin E Cavender, et al.
Journal of Chemical Information and Modeling
|
May 21, 2026
Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE
Hannah M Baumann, Joshua T Horton, Michael M Henry, et al.
Page
of 2