fabian-paul Goto Github PK

binding_hremd

Hamiltonian replica exchange plugin (for ACEMD) for binding free energy calculations for protein-protein interaction (https://www.nature.com/articles/s41467-017-01163-6)

cache

squeezable memory cache

distributed-workers

Distributed computing system for WESTPA (for compute clusters)

fabian-paul.github.io

Build a Jekyll blog in minutes, without touching the command line.

karabiner-elements-german-latex

karabiner-elements Latex rules for German keyboard

keyring

metastable-states-of-apo-abl

Data from the publication "Identification of druggable kinase target conformations using Markov model metastable states analysis of apo Abl" by Paul, Meng, and Roux

msmtools

working title for new splitted msm package

pycurl-requests

A Requests-compatible interface for PycURL.

pyemma

Markov state model algorithms

sarangi

string method, adaptive umbrella sampling and set-free Markov models

simplex

🎆 Tools for building core set MSMs in TICA or VAMP space (https://arxiv.org/abs/1811.12551)

tutorial_bayesian_filter_cpcf_data

Code for "Bayesian inference of kinetic schemes for ion channels by Kalman filtering" https://elifesciences.org/articles/62714

tutorial_patch-clamp_data

Code for "Bayesian inference of kinetic schemes for ion channels by Kalman filtering" https://elifesciences.org/articles/62714

vamp42

VAMP for two: Find the main kinetic dividing plane with VAMP (https://www.nature.com/articles/s41467-017-02388-1)

wepy

Weighted Ensemble simulation framework in pure Python