hmacdope
Senior Software Scientist @asapdiscovery @choderalab
ASAP Discovery / @omsfMemorial Sloan Kettering Cancer Center
Pinned Repositories
asapdiscovery
Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
alchemiscale
protein-ligand alchemical free energy calculations via Folding@Home
distopia
trying out SSE instructions for faster distance calculations
hmacdope.github.io
mda-benchbot
Benchmarking bot for MDAnalysis
MDA-core-playground
Playground for developing Cythonized core datastructures for MDAnalysis
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
MDAnalysis.github.io
MDAnalysis home page mdanalysis.org as GitHub pages.
minimal_molview
Render PDB files to viewable HTML with 3DMol
pytng
Python bindings for TNG file format
hmacdope's Repositories
hmacdope/Alchemistry_Lab
Free energy of solvation of toluene computational alchemistry practical lab
hmacdope/QMTOOLS
hmacdope/Insane
INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems
hmacdope/TH
Standalone C TH library