11 skills found
RosettaCommons / RosettaThe Rosetta Bio-macromolecule modeling package. Available through license with the University of Washington.
pemsley / CootSoftware for macromolecular model-building
I2PC / ScipionScipion is an image processing framework to obtain 3D models of macromolecular complexes using Electron Microscopy (3DEM)
gem-pasteur / MacsyfinderMacSyFinder - Detection of macromolecular systems in protein datasets using systems modelling and similarity search.
haddocking / Arctic3dAutomatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information
lightdock / Lightdock RustA Rust implementation of the LightDock macromolecular docking software
olibclarke / Coot TrimmingsPython customizations for the macromolecular model building software Coot.
CCPBioSim / CodeEntropyPython package for calculating configurational entropy from molecular dynamics simulations using the multiscale cell correlation method.
jmholton / UnTangleChallenge data set for multi-conformer macromolecular model building
sukolsak / Molrender3dCreate macromolecular images and 3D models
restflow-org / AutodrugAutoDrug is a customizable pipeline for fragment-based drug design studies which integrates beamline systems with standard crystallography programs to build personalized workflows utilizing the highly-automated SSRL macromolecular crystallography beamlines, the SSRL sample database and a full range of crystallographic software packages on high end-computing systems. AutoDrug workflows screen protein samples soaked with small molecule fragments, selects crystals and collects diffraction data, processes data, performs molecular replacement using a known model and detects electron density likely to arise from bound fragments, all without user intervention or supervision.
