Software Updates

OpenMM

a high performance toolkit for molecular simulation that can be used either as a stand-alone application for running simulations or as a library you call from your own code.

Global Phasing Suite

a program that combines installation of autoPROC, BUSTER, and SHARP available to Global Phasing consortium members.

Maxit

an application that assists in the processing and curation of macromolecular structure data.

TOMOMAN

a MATLAB package for managing the various preprocessing steps for taking raw data to reconstructed tomograms. TOMOMAN mainly acts as a set of wrapper scripts for external packages, managing the input and outputs of each external module to form a cohesive pipeline.

AlphaPulldown

a Python package that streamlines protein-protein interaction screens and high-throughput modelling of higher-order oligomers using AlphaFold-Multimer.

MPicker

a tool for membrane flatten and visualization.

BoltzGen

is a deep learning-based tool for designing protein and peptide binders against target proteins or small molecules.

OpenFreeEnergy

is a Python package for executing alchemical free energy calculations.

autoPROC

a tool that combines third-party processing programs with new tools for automated data processing of single-sweep, multi-sweep and multi-crystal X-ray diffraction data.

XDS

(X-ray Detector Software) a software tool for processing single-crystal monochromatic diffraction data recorded by the rotation method.

xds-zcbf

is a XDS plugin for fast reading of cbf.gz files. The plugin eliminates the need for multiple file system accesses by way of direct calls to zlib. Please, note that XDS itself does read cbf.gz files also without this plugin.

Olex2

an easy-to-use program containing everything you need to solve, refine and finish small-molecule crystal structures using an intuitive user interface, honed over ten years of development.

MotionCor3

a multi-GPU program that corrects beam-induced sample motion on dose fractionated movie stacks. It implements a robust iterative alignment algorithm that delivers precise measurement and correction of both global and non-uniform local motions at single pixel level across the whole frame, suitable for both single-particle and tomographic images.