Sparse Gaussian Process Potentials
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Updated
Jul 16, 2024 - Python
Sparse Gaussian Process Potentials
Jupyter Notebook showing how to plot FES, histograms and time-series data using Matplotlib.
Prediction of transition time (kinetics) associated with aromatic ring flipping using infrequent metadynamics
This repo provides all details to repertory and validate the paper Flap dynamics in pepsin-like aspartic proteases: a computational perspective using Plasmepsin-II and BACE-1 as model systems (doi: https://doi.org/10.1101/2020.04.27.062539)
symbolic collective variable definitions and automation of metadynamics
Input files for self-rbfe
Open-sourced. A cloud-based workflow to evaluate the confidence of a given docked pose with binding pose metadynamics
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