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afraid-to-commit

Don't be afraid to commit - a workshop/tutorial for inexperienced Python/Django developers who would like to contribute more to the projects they use.

aws-batch-arch-for-protein-folding

bash

basic_simulation_training

A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations (oriented towards molecular dynamics (MD)), providing some training itself and linking out to other helpful information elsewhere. The intent is that this provide information on the prerequisites which will be required for understanding/following many of the other "best practices" documents being prepared.

benchmarksets

Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards

bioinformatics

My bioinformatics scripts

charmmscripts

My favorite Chemistry at HARvard Macromolecular Mechanics (CHARMM) scripts

chemflowdocs

ChemFlow Documentation

chemtools

Small tools in computational chemistry, molecular modeling, molecular dynamics, drug discovery and design.

compchemtutorials

Tutorials in Computational Chemistry

deeplearning

NeverTooLateToStart

diegoenry.github.io

Molecular Modeling Tutorials

eletrogrid

Calcula o potencial eletrostático em uma carga de prova, pela lei de Coulomb, em uma rede de pontos no espaço no entorno de uma molécula

emmsb_2018_dm

Dinamica Molecular parar a EMMSB 2018

fortran

Hardcore (simple) programming

gamini

A genetic algorithm minimizer for Protein Structures using linear combination of Normal Modes

ganmdock

Genetic Algorithm Normal Modes Docking for Protein-Protein Complexes

metrochem

Reference code for MetroChem

mlplayground

mproscore

namd_vmd_tutorials

notebooks

Playing around with Jupyter Notebooks

py4chemoinformatics

Python for chemoinformatics

pyqt

My PyQt playground

python

Python (mostly for plotting stuff)

qnbr

qwikfold2

Protein Folding plugin for VMD

sars-cov-mlscore

A Machine Learning Scoring Function for SARS-CoV-2 Main Protease

surfinmd

Binding surface in Molecular Dynamics

vmdrendering

VMD rendering article