A reminder of our introductory QM/MM training course on 4th June. If you'd like to attend please register by Thursday 21st May.

ChemShell@chemshell.bsky.social · 4mo ago

The ChemShell team will be running a one day training workshop on QM/MM simulations for biomolecules on Thursday 4th June at Daresbury Laboratory, sponsored by CCPBioSim. For more information and to register, please visit: www.ccpbiosim.ac.uk/chemshell2026 #compchem #ChemSky

The ChemShell team will be running a one day training workshop on QM/MM simulations for biomolecules on Thursday 4th June at Daresbury Laboratory, sponsored by CCPBioSim. For more information and to register, please visit: www.ccpbiosim.ac.uk/chemshell2026 #compchem #ChemSky

An exciting PhD studentship available between the U. of Manchester (Sam Lay) and Diamond Light Source -an opportunity to work with experimental time-resolved structural biology and state-of-the-art computational simulations to gain a deep understandingf enzymes. www.findaphd.com/phds/project...

Understanding heme enzyme mechanism using dynamic, time resolved crystallography and QM/MM simulations at The University of Manchester on FindAPhD.com

PhD Project - Understanding heme enzyme mechanism using dynamic, time resolved crystallography and QM/MM simulations at The University of Manchester, listed on FindAPhD.com

findaphd.com

Very excited that the Electronic Structure Library workshop next week is happening in Zaragoza: esl.cecam.org/en/events/es... Shared libraries and tools are a critical piece of the Electronic Structure ecosystem ( #compchemsky ). It's great to see this area push forward.

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...

Identifying an unusual structural feature in a cytochrome P460 enzyme - ChemShell

Structural and computational studies indicate the presence of a haem-lysine double crosslink in Methylococcus capsulatus cytochrome P460.

chemshell.org

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...

Surface-driven electron localisation and defect heterogeneity in ceria - ChemShell

Multiscale calculations and experiment provide insight into the defect chemistry of ceria.

chemshell.org

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

Marc van der Kamp@marcvanderkamp.bsky.social · 2y ago

Registration is open for the 6th CCPBioSim/CCP5 Manchester Multiscale conference! Check out the great speaker list and registration link at: www.ccpbiosim.ac.uk/multiscale2025 Abstract deadline: Feb 3rd #Multiscale2025