Last Updated: 09/26/2026
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Found 10 publications
Ensemble-Based Approaches Ensure Reliability and Reproducibility.
Journal: Journal of chemical information and modeling
Published: November 15, 2023
TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal.
Journal: Journal of chemical information and modeling
Published: January 31, 2023
Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision, and Reproducibility.
Journal: Journal of chemical theory and computation
Published: May 24, 2022
The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase.
Journal: Scientific reports
Published: March 16, 2022
An Open Drug Discovery Competition: Experimental Validation of Predictive Models in a Series of Novel Antimalarials.
Journal: Journal of medicinal chemistry
Published: November 08, 2021
Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease.
Journal: Molecular systems design & engineering
Published: August 28, 2021
Identification of Optimal Ligand Growth Vectors Using an Alchemical Free-Energy Method.
Journal: Journal of chemical information and modeling
Published: August 19, 2020
Optimization of Protein-Ligand Electrostatic Interactions Using an Alchemical Free-Energy Method.
Journal: Journal of chemical theory and computation
Published: October 05, 2019
Computational Fluorine Scanning Using Free-Energy Perturbation.
Journal: Journal of chemical information and modeling
Published: May 03, 2019
Assimilating Radial Distribution Functions To Build Water Models with Improved Structural Properties.
Journal: Journal of chemical information and modeling
Published: August 17, 2018
Showing 1-10 of 10
Last Updated: 09/26/2026