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alpha7_cg_ephys

amber99sb-ildn-slipids.ff

Amber99SB FF with Slipid (POPC+CHOL) and GAFF nicotine parameter

backward

Mapping from Coarse Grain Models to Atomistic (and Back)

binding_fe_gmx

A collection of scripts for analysis and calculation of FE simulations, e.g. with AWH + FEP.

bioinformatics_alphafold

biomolecule-rep-in-blender

bnotebooks

An add-on to use Blender interactively inside of Jupyter Notebooks.

chap

CHAP is a tool for the functional annotation of ion channel structures:

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

deepmsm

Code to reproduce results for the paper: Progress in deep Markov State Modeling: Coarse graining and experimental data restraints

deeptime

Python library for analysis of time series data including dimensionality reduction, clustering, and Markov model estimation

enpmda

Parallel analysis for ensemble simulation

getcontacts

Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation

gromacs_1hlr_2ach_1mor

Simulation of nAChR ECD with ACh with Mor

hpc-python

Python in High Performance Computing

islr-python

An Introduction to Statistical Learning (James, Witten, Hastie, Tibshirani, 2013): Python code

mastodon

Your self-hosted, globally interconnected microblogging community

mda-sharedmemoryreader

mda_benchmark_sys

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

mdanalysis.github.io

MDAnalysis home page mdanalysis.org as GitHub pages.

memsurfer

MemSurfer is a software tool to compute bilayer membrane surfaces.

minimal-mistakes

:triangular_ruler: Jekyll theme for building a personal site, blog, project documentation, or portfolio.

mldl-md-dynamics

A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.

molecularnodes

Addon and nodes for working with structural biology and molecular data in Blender.

msm-polyalanine-16

Markov state model of 16-polyalanine

msm_a7_nachrs

nachrs_modeller

plgics_af

pmda

Parallel algorithms for MDAnalysis