Check out our Cebule (cebule.mqs.dk) Video Tutorial youtu.be/IvzCkMaykE8?... with the following workflow presentation: (I) Geometry optimization with g-xTB (II) COSMO calculation (III) COSMO-RS sigma-moments generation Documentation: docs.mqs.dk Q&A: [email protected]

The new g-xTB model is now accessible in Cebule (cebule.mqs.dk) for the geometry_opt task type. Try it out yourself for your molecules/SMILES of interest. 25 minutes are for free per week: {"smiles_list": ["O"], "optimization_method": "g_xtb", "force_field": "mmff94"}

Meet Kristín! Our new MQS team member. Kristín Björg Arnardóttir has worked as a postdoctoral researcher on topics such as multi-mode polariton lasing (doi.org/10.1103/Phys...) and tensor networks simulating open quantum systems beyond simple Markovian models (arxiv.org/abs/2411.00503).

Mark your calendars (22nd&23rd of April) for the Pharmaceutical Development Symposium in Copenhagen! The amazing Stine Rønholt (@ronholtlab.bsky.social) (University of Copenhagen) will give a presentation with MQS on dermatological pharma formulation research: www.pharma-symposium.dk

Upcoming Wednesday MQS will be present at the ECP in Frankfurt (tinyurl.com/ecp-mqs). Reach out if you would like to talk about formulation development for pharma, biotech, chemistry or materials design. Our platform can also be used with process simulators to retrieve physical/thermodynamic data.

Our collaboration partner Stine Rønholt and her research team are studying the formulation of dermatological drug compounds to treat chronic, inflammatory skin diseases. Assoc. Prof. Rønholt received a LEO Foundation fellowship. For more information follow this link: tinyurl.com/prof-ronholt

In the below screenshot one can see our high performance quantum chemistry engine Cebule with the tasks dashboard where all calculations can be tracked. New high performance quantum chemistry and machine learning tasks can be submitted through the Python SDK (gitlab.com/mqsdk/python...).