Sparse Gaussian Process Potentials
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Updated
Apr 9, 2024 - Python
Sparse Gaussian Process Potentials
Jupyter Notebook showing how to plot FES, histograms and time-series data using Matplotlib.
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)
Prediction of transition time (kinetics) associated with aromatic ring flipping using infrequent metadynamics
symbolic collective variable definitions and automation of metadynamics
Open-sourced. A cloud-based workflow to evaluate the confidence of a given docked pose with binding pose metadynamics
Input files for self-rbfe
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