vvoelz

biceps

Bayesian inference of conformational populations

HPSandbox

a package of Python modules and example scripts for experimenting with the two-dimensional HP lattice model of Dill and Chan.

surprisal

Python tools for surprisal-based sampling and analysis

covid-FAH-CPU

Files and scripts for COVID-19 protease + DiamondMX docked ligands running on Folding@home CPU clients

electrical_ising

Kinetic modeling of a 20 x 20 "electrical" ising model

FOXO1-fep

alchemical FEP studies of FOXO1 mutations

msm-best-practices

A repo for tutorials and best practices for building Markov Models

FOXO1-folding

protein folding simulations and MSMs for FOXO1

3gb1_demo

adaptive-seeding-paper

chem5412

Course materials for CHEM 5412: Structural Bioinformatics II

FAD_synthase

FAHscripts-1

A collection of scripts used on Folding@Home Work Servers

free-energy-msm-estimators

gnina_demo

A demo and tutorial for docking with GNINA

HDX-forward-model

Scripts for calculating the posterior distribution of ln PF model parameters as described in Wan et al. JCTC 2020

md_demo

Demo for preparing and running molecular dynamics simulations in GROMACS for a receptor-ligand complex

metaldock_demo

Demo code to get MetalDock working

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

pymbar

Python implementation of the multistate Bennett acceptance ratio (MBAR)

ratespec

Calculation of Rate Spectra for Noisy Time Series

SAMPL9

statmech

A statistical mechanics primer with ipython notebook examples

test-repo

test-repo

toy-scaled-pmf

toy_model_paper

try_git

vina_demo

A demo and tutorial for Autodock Vina

vvoelz.github.io

Github pages for vvoelz

yank