BioSimSpace and Sire 2024.1 released

We are delighted to release BioSimSpace and sire 2024.1.0.

New features in sire include: customisable lambda schedule to control the order in which perturbable forcefield parameters are updated during a free energy calculation ; default lambda schedules and convenience functions for setup of relative and absolute binding free energy calculations ; native support for Boresch restraints ; support for residue mutations in alchemical free energy calculations ; a compatibility mode to read in legacy somd1 pert files ; new bond and angles constraint schemes compatible with alchemical free energy calculations ; customisable Coulombic softcore parameters ; support for LJ 12-6-4 potentials ; more robust interconversion to and from RDKit.

New features in BioSimSpace include: support for the openff-nagl AI partial charge generation method for molecule parameterisation ; support for the AMBER software suite as a backend for relative binding free energy calculations ; several 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