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

Open-sourced. A cloud-based workflow to evaluate the confidence of a given docked pose with binding pose metadynamics

Input files for self-rbfe

This repository contains data and input files for the manuscript entitled "An integrative characterisation of proline cis and trans conformers in a disordered peptide' by Pettitt et al. DOI: 10.1016/j.bpj.2024.09.028