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brer-md

Python package for running bias-resampling ensemble refinement (BRER) simulations.

brer_plugin

copernicus

Copernicus

copernicus-images

coronavirus-chimera-prediction

Code for generating and predicting coronavirus chimeras

correlation_structure

Package for estimating correlation structure in distributional data using MD simulation

covid19-epi

Individual-based epidemiological modeling for COVID-19

flavivirus-cellular-automaton

Cellular automaton model for flavivirus membrane fusion

fusion-shape-analysis

fusionmodel

gmxapi

(outdated) fork of https://gitlab.com/gromacs/gromacs

gmxapi-scripts

gmxapi-tutorials

Python examples and tutorial material for gmxapi 0.3 on GROMACS 2022

gromacs-gmxapi

Forked from the canonical GROMACS distribution, this repository supports the latests and greatest features of gmxapi that are not otherwise available.

jamel

keras_bn_library

keras extended library

lipid-converter

micrograph-spot-analysis

mimatrix

C++/OpenMP code for fast calculation of mutual information matrix

mrmr-deer

selection of residues for DEER spectroscopy using mRMR feature selection

porin_permeation

positionalmi

code for calculation and analysis of positional mutual information

restrained-ensemble

Modified version of restrained-ensemble simulation from https://pubs.acs.org/doi/abs/10.1021/jp3110369

run_brer

Python package for running bias-resampling ensemble refinement (BRER) simulations

sample_restraint

scale-ms

NSF Award 1835449

singularity-brer

Singularity recipe that can be used to build a container for BRER simulations.

sterol_analysis

code corresponding to Zawada et al., 2016

syntaxin-eesm-analysis

zika-kinetics