MehtapIsik's Stars
csbarak/primroseLightning
MobleyLab/drug-computing
Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
samplchallenges/samplchallenges.github.io
Information on the Statistical Assessment of the Modeling of Proteins and Ligands (SAMPL) series of blind prediction challenges for computational chemistry
samplchallenges/SAMPL7
Challenge details, inputs, and results for the SAMPL7 series of challenges
MobleyLab/SMIRNOFF_paper_code
Code/tools relating to the initial SMIRNOFF format paper
alchemistry/soft-benchmarks
Soft benchmark sets for alchemical free energy calculations, for assessing their accuracy on biomolecular systems