We are delighted to release BioSimSpace and sire 2023.5.0. New features in sire include optimisations to speed up alchemical free energy calculations ; support for interoperability between sire and Gemmi objects to provide ability to read and write PDBx/mmCIF fileformats ; API updates to to make it easier to search molecular representations, and to expose possible values of configurable options.
New features in BioSimSpace include support for detection of nucleic acids, support for multiple distance restraints in alchemical absolute binding free energy calculations, as well as a number of bugfixes and code optimisations
Major new features come complete with tutorials and detailed documentation. For more info, and to see the changelogs, check out the project websites.
Binaries available for Windows, Linux and MacOS (arm64 and x86). Install via:
conda create -n openbiosim conda activate openbiosim conda install -c conda-forge -c openbiosim biosimspace sire
or, check out our online server with everything pre-installed at try.openbiosim.org.
Written by Julien Michel