diegoenry

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.

AMBERff-in-NAMD

Fork before final committing plugins to VMD

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

chemtools

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

EMMSB_2018_DM

Dinamica Molecular parar a EMMSB 2018

surfinmd

Binding surface in Molecular Dynamics

diegoenry/EMMSB_2018_DM

Dinamica Molecular parar a EMMSB 2018

diegoenry/surfinmd

Binding surface in Molecular Dynamics

diegoenry/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.

diegoenry/AMBERff-in-NAMD

Fork before final committing plugins to VMD

diegoenry/aws-batch-arch-for-protein-folding

diegoenry/bioinformatics

My bioinformatics scripts

diegoenry/CHARMMSCRIPTS

My favorite Chemistry at HARvard Macromolecular Mechanics (CHARMM) scripts

diegoenry/chemflowdocs

ChemFlow Documentation

diegoenry/cicd

diegoenry/code-review-tutorial

Code review tutorial exercises

diegoenry/CompChemTutorials

Tutorials in Computational Chemistry

diegoenry/diegoenry.github.io

Molecular Modeling Tutorials

diegoenry/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

diegoenry/example-package-diego_enry

Test package for INTERSECT

diegoenry/GAMINI

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

diegoenry/GANMDOCK

Genetic Algorithm Normal Modes Docking for Protein-Protein Complexes

diegoenry/intersect-training-practice

diegoenry/MetroChem

Reference code for MetroChem

diegoenry/MLPlayground

diegoenry/MproScore

diegoenry/NAMD_VMD_tutorials

diegoenry/py4chemoinformatics

Python for chemoinformatics

diegoenry/PyQt

My PyQt playground

diegoenry/PYTHON

Python (mostly for plotting stuff)

diegoenry/QNBR

diegoenry/QwikFold2

Protein Folding plugin for VMD

diegoenry/SARS-CoV-MLScore

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

diegoenry/vermouth-martinize

Describe and apply transformation on molecular structures and topologies

diegoenry/vmdrendering

VMD rendering article

diegoenry/vmdscripts