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Timewarp: Transferable Acceleration of Molecular Dynamics by Learning Time-Co...
Molecular dynamics (MD) simulation is a widely used technique to simulate molecular systems, most commonly at the all-atom resolution where equations of motion are integrated... -
Met-Enkephalin
The dataset used in the paper is a set of molecular dynamics simulations with temperature-accelerated molecular dynamics (TAMD) and enhanced sampling methods. -
Glutamine Dipeptide
The dataset used in the paper is a set of molecular dynamics simulations with temperature-accelerated molecular dynamics (TAMD) and enhanced sampling methods. -
Alanine Dipeptide
The dataset used in the paper is a set of molecular dynamics simulations with temperature-accelerated molecular dynamics (TAMD) and enhanced sampling methods. -
MD Trajectories
The dataset is used to train the score dynamics model. -
Score Dynamics
Score dynamics is a computational method to scale up molecular dynamics simulations both spatially and temporally. -
MD17 dataset
The dataset used for benchmarking machine learning force fields (MLFF) and jet tagging. -
RADAR (Research Data Repository)
Imported
Molecular dynamics simulation data and analysis workflow for studying bivalen...
Abstract: The underlying study focused on ligand binding of bivalent ligands to the guanidine-II riboswitch. The dataset was generated using MD simulations and Machine Learning... -
RADAR (Research Data Repository)
Imported
Dataset: combining molecular dynamics simulations and scoring method to compu...
Abstract: The dataset comprises atomistic molecular dynamics simulations of ubiquitylated linker histone H1. The provided data has been stripped from solvent and subsampled with...
