Pinned Repositories
deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
FreeEnergyMethods
Generate and perhaps analyze synthetic umbrella-sampling data to use in illustrations of methods like TI, FEP, MBAR
gilson-modeling-lab
github-pages-with-jekyll
openforcefield.org
openforcefield.org Hugo website source
reviewing-a-pull-request
SAMPL7
Challenge details, inputs, and (eventually) results for the SAMPL7 series of challenges
smirnoff-host-guest-manuscript
avogadrolibs
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
openforcefield.org
Hugo website source for openforcefield.org
mkgilson's Repositories
mkgilson/FreeEnergyMethods
Generate and perhaps analyze synthetic umbrella-sampling data to use in illustrations of methods like TI, FEP, MBAR
mkgilson/gilson-modeling-lab
mkgilson/github-pages-with-jekyll
mkgilson/openforcefield.org
openforcefield.org Hugo website source
mkgilson/reviewing-a-pull-request
mkgilson/SAMPL7
Challenge details, inputs, and (eventually) results for the SAMPL7 series of challenges
mkgilson/smirnoff-host-guest-manuscript