Topic: "metadynamics-simulations"
amirhajibabaei/AutoForce
Sparse Gaussian Process Potentials
Language: Python - Size: 1.68 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 27 - Forks: 13
sbhakat/Plotting-MD-Metadynamics
Jupyter Notebook showing how to plot FES, histograms and time-series data using Matplotlib.
Language: Jupyter Notebook - Size: 1.1 MB - Last synced at: over 1 year ago - Pushed at: over 4 years ago - Stars: 8 - Forks: 2
sbhakat/Plasmepsin-bace
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)
Language: Jupyter Notebook - Size: 17.9 MB - Last synced at: over 1 year ago - Pushed at: about 3 years ago - Stars: 2 - Forks: 0
sbhakat/Infrequent-metadynamics
Prediction of transition time (kinetics) associated with aromatic ring flipping using infrequent metadynamics
Language: MATLAB - Size: 4.12 MB - Last synced at: over 1 year ago - Pushed at: almost 3 years ago - Stars: 1 - Forks: 0
quantaosun/Dock-MD-BPMD
Open-sourced. A cloud-based workflow to evaluate the confidence of a given docked pose with binding pose metadynamics
Language: Jupyter Notebook - Size: 611 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0
sheenam1509/self-rbfe
Input files for self-rbfe
Language: R - Size: 1.05 GB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
amirhajibabaei/easy-meta-md
symbolic collective variable definitions and automation of metadynamics
Language: Python - Size: 66.4 KB - Last synced at: about 2 years ago - Pushed at: over 4 years ago - Stars: 0 - Forks: 0