Biochemistry | Pharmacology Calculating Protein-Ligand Residence Times through State Predictive Information Bottleneck Based Enhanced Sampling. July 11, 2024
Bioinformatics | Biophysics | Computational Biology Deep learning path-like collective variable for enhanced sampling molecular dynamics. May 15, 2024
Biochemistry | Pharmacology Calculating Protein-Ligand Residence Times Through State Predictive Information Bottleneck based Enhanced Sampling. April 25, 2024
Chemistry | Computer Science Unbiasing Enhanced Sampling on a High-Dimensional Free Energy Surface with a Deep Generative Model. April 3, 2024
Bioinformatics | Computational Biology | Structural Biology Phanto-IDP: compact model for precise intrinsically disordered protein backbone generation and enhanced sampling. November 29, 2023
Biology | Chemistry Deep-Learning-Assisted Enhanced Sampling for Exploring Molecular Conformational Changes. November 10, 2023
Bioinformatics | Chemistry | Computational Biology Enhanced sampling in explicit solvent by deep learning module in FSATOOL. May 16, 2023
Chemistry Enhanced Sampling for Free Energy Profiles with Post-Transition-State Bifurcations. April 17, 2023
Biophysics | Computational Biology DeepWEST: Deep Learning of Kinetic Models with the Weighted Ensemble Simulation Toolkit for Enhanced Sampling. January 31, 2023
Bioinformatics | Molecular Biology | Structural Biology Combining enhanced sampling and deep learning dimensionality reduction for the study of the heat shock protein B8 and its pathological mutant K141E. November 16, 2022
Bioinformatics | Computational Biology | Structural Biology Modeling the Dynamics of Protein-Protein Interfaces, How and Why? March 26, 2022
Bioinformatics | Computational Chemistry | Molecular Biophysics Nonlinear discovery of slow molecular modes using state-free reversible VAMPnets. June 9, 2019