Biochemistry | Oncology | Pharmacology Insights into the Interaction Mechanisms of Peptide and Non-Peptide Inhibitors with MDM2 Using Gaussian-Accelerated Molecular Dynamics Simulations and Deep Learning. July 27, 2024
Other Effective data-driven collective variables for free energy calculations from metadynamics of paths. April 26, 2024
Chemistry | Molecular Dynamics Implementation and Validation of an OpenMM Plugin for the Deep Potential Representation of Potential Energy. February 10, 2024
Materials Science Capabilities and limits of autoencoders for extracting collective variables in atomistic materials science. September 21, 2022
Bioinformatics | Computational Chemistry | Drug Discovery Are Deep Learning Structural Models Sufficiently Accurate for Free-Energy Calculations? Application of FEP+ to AlphaFold2-Predicted Structures. September 13, 2022