Projects

Projects

Updated 10 months ago

https://github.com/jon-ting/covdrugsim • Science 13%

:zap: A package to automate quantum mechanical calculations and molecular dynamics simulations of drugs.

covalent drug kinase molecular-dynamics protein quantum-mechanics

Updated 10 months ago

https://github.com/choderalab/aura-materials • Science 23%

Code and data for AurA simulations

aurora aurora-kinase biophysics biorxiv chemical-biology computational-biology computational-chemistry elife kinase molecular-dynamics mskcc simulated-data simulation-data-analyzed structural-biology umn

ecosyste.ms

Data

Tools

Indexes

Applications

Experiments

Open Source Science

https://github.com/jon-ting/covdrugsim • Science 13%

https://github.com/choderalab/aura-materials • Science 23%