Pinned Repositories
BLUES_applications
drug-computing
Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
host-torsions
host-torsions repo
ibm3202
Google Colab Tutorials for IBM3202
mmtf-workshop-2018
Structural Bioinformatics Training Workshop & Hackathon 2018
oeommtools
Tool collection to integrate and mix OpenEye and OpenMM
water-darting-manuscript
Water darting BLUES paper
SAMPL6
Challenge inputs, details, and results for the SAMPL6 series of challenges
SAMPL7
Challenge details, inputs, and results for the SAMPL7 series of challenges
samplchallenges.github.io
Information on the Statistical Assessment of the Modeling of Proteins and Ligands (SAMPL) series of blind prediction challenges for computational chemistry
bergazin's Repositories
bergazin/drug-computing
Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
bergazin/water-darting-manuscript
Water darting BLUES paper
bergazin/BLUES_applications
bergazin/host-torsions
host-torsions repo
bergazin/ibm3202
Google Colab Tutorials for IBM3202
bergazin/mmtf-workshop-2018
Structural Bioinformatics Training Workshop & Hackathon 2018
bergazin/oeommtools
Tool collection to integrate and mix OpenEye and OpenMM
bergazin/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
bergazin/python_template
A starting template for Python programs
bergazin/sampl6-physicochemical-properties
SAMPL6 physicochemical property prediction challenge (logD, pKa and solubility)
bergazin/shapes
bergazin/spark-xml
XML data source for Spark SQL and DataFrames