We're pleased to announce the release of Py-ChemShell 2025 🍾 Highlights in v25.0 include microiterative QM/MM optimisation for large systems, new cluster cutting workflows, new and improved interfaces to Psi4, ORCA, Gaussian and PySCF, and improved HPC performance. #chemsky #compchemsky

High resolution structural biology approaches and ChemShell QM/MM simulations reveal an unusual structural feature in a cytochrome P460 enzyme, in research published in @chemicalscience.rsc.org For more details: chemshell.org/mcp460-doubl...

QM/MM calculations in ChemShell provide insight into the chemistry of ceria, an important material for catalysis and energy conversion, in research published in @jacs.acspublications.org by @xingfan-zhang.bsky.social et al. For more details see: chemshell.org/ceria-surfac...

We are set to launch our third phase, with an investment of £12.5m over 7 years from the Engineering and Physical Sciences Research Council (EPSRC)@ukri.org and £7m committed from other partners, to prioritise and accelerate research into #NetZero and #sustainablechemistry- tinyurl.com/CatHubIII 1/2

We are taking ChemShell training to South Africa in December as part of the CHPC National Conference 2024. Join the Materials Modelling workshop on 1st Dec for an introduction to QM/MM modelling, together with classical and DFT sessions. Details and to register: chpcconf.co.za

Interested in multiscale #compchem methods and applications? Check out www.ccpbiosim.ac.uk/multiscale2025 For conference details/speakers. From March 31 to April 2, in Manchester, UK. Registration deadline: February 3rd