Last Updated: 09/26/2026
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Found 62 publications
Developing and Benchmarking Sage 2.3.0 with the AshGC Neural Network Charge Model.
Journal: Journal of chemical theory and computation
Published: April 21, 2026
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data.
Journal: Journal of chemical information and modeling
Published: February 26, 2026
A Graph Neural Network Charge Model Targeting Accurate Electrostatic Properties of Organic Molecules.
Journal: Journal of chemical theory and computation
Published: November 26, 2025
Enhancing Electrostatic Embedding for ML/MM Free Energy Calculations.
Journal: Journal of chemical theory and computation
Published: November 10, 2025
CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13.
Journal: Journal of chemical information and modeling
Published: June 20, 2025
Mutations in histone lysine methyltransferase genes are associated with autoimmune cytopenias: a single-center study.
Journal: Blood vessels, thrombosis & hemostasis
Published: February 05, 2025
Robust Automated Truncation Point Selection for Molecular Simulations.
Journal: Journal of chemical theory and computation
Published: December 23, 2024
Automated Adaptive Absolute Binding Free Energy Calculations.
Journal: Journal of chemical theory and computation
Published: September 10, 2024
Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields.
Journal: The journal of physical chemistry. B
Published: August 01, 2024
The Open Force Field Initiative: Open Software and Open Science for Molecular Modeling.
Journal: The journal of physical chemistry. B
Published: July 11, 2024
Myosin-5 varies its step length to carry cargo straight along the irregular F-actin track.
Journal: Proceedings of the National Academy of Sciences of the United States of America
Published: March 20, 2024
Last Updated: 09/26/2026