🎓🗓️CALL FOR APPLICATIONS IS OPEN!🎓🗓️ An amazing opportunity for all lovers of #theoreticalchemistry. You can get an #ErasmusMundusScholarship to study a Master in some of the most prestigious European universities, cover your expenses and much more! emtccm.org/application/

Tomorrow we start our course with two great lecturers. Don't miss the opportunity to learn about Wavefucntion Analysisi with Felix Plasser and Automatic Reaction Search with Emilio Martinez-Nunez. #M2DSchool Here you can find all the program details ⬇️⬇️ m2d-school.qui.uam.es/index.php/prog…

Second day of the #M2DSchool starting with Basile Curchod Basile Curchod to talk about Nonadiabatics Dynamics and Multiple Spawning.

The third day of the #M2DSchool starts with a nice lecture on Classical Molecular Dynamics by Pedro A. Sánchez-Murcia

Second lecture by Jesús González Vázquez who is talking about Surface Hopping Dynamics #M2DSchool

How to assess the oxidation state of low-valent Be and Mg compounds? 🤔 Find further details on our recent discussion in Chemical Science 👇👇👇 pubs.rsc.org/en/content/art… Great collaboration Ines Corral Eva Vos Martí Gimferrer Sergi Danés Cem B. Yildiz and Anukul Jana #oxidationstate

That was a great discussion! Many thanks to all the team especially ICCLab_Andrada for their superb effort! Don't hestitate! Click te link bhelow and see the history :)

Can we rely on EDA-NOCV to assign the oxidation state of low-valent Be and Mg compounds? Check our last discussion on this issue.

Debate about ox.state of Be in Braunschweig's landmark compound (CAAC)2Be goes on. Check the interesting comment by Frenking and Pan as well as the superb reply by Andrada, Salvador, Jana and Corral et al. ICCLab_Andrada Ines Corral Eva Vos Martí Gimferrer Sergi Danés #oxidationstate

The reply to the comment we received is finally out, with the OS boss Pedro Salvador 😜

Want to join us? Application for a 4 year PhD #FPI contract at the Chemistry Department of UAM Autónoma Madrid is now open to work on the simulation of the mechanism of action of DNA targeting drugs. DM for more info.

Great to see these kind of initiatives!!!

Our combined structural, kinetic, NMR and computational paper probing conformational control of loop dynamics in a key enzyme of histidine biosynthesis, HisF, is now online at JACS Au ! Collaboration with Reinhard Sterner, Remco Sprangers, and others. pubs.acs.org/doi/10.1021/ja…

BREAKING NEWS The Royal Swedish Academy of Sciences has decided to award the 2024 #NobelPrize in Chemistry with one half to David Baker “for computational protein design” and the other half jointly to Demis Hassabis and John M. Jumper “for protein structure prediction.”

Sin duda la persona que más ha empujado la Química Computacional en nuestro país. Un reconocimiento bien merecido. Felicidades Manolo!

Are you excited about finding out how new proteins emerge and evolve? So are we! Come join us in beautiful Lund! 2 year computational postdoc, in collaboration with Marie Skepö. Submit your application by December 31st for full consideration. drive.google.com/file/d/1AJIbI_…

"High-efficiency Kemp eliminases by complete computational design" - de novo designed and computationally optimized enzymes with up to kcat/KM of 12500 M-1, increase to >10^5 M-1s-1 by additional mutation of an aromatic residue. Out on biorxiv 1/ biorxiv.org/content/10.110…

On the cover of this week's issue: "Enzyme Enhancement Through Computational Stability Design Targeting NMR-Determined Catalytic Hotspots" Read it here 🔗 go.acs.org/czz

Our latest paper in J. Am. Chem. Soc. on NMR and computationally guided enzyme engineering is featured on the journal cover! Stunning cover art by Eva Vos in Caroline Lynn Kamerlin 🇺🇸🇬🇧🇸🇪🇮🇷 ☀️ 🇪🇺🦓 Universidad Granada IQF-CSIC RMNPRO_IQF ACS Publications #MyACSCover Read our paper here: pubs.acs.org/doi/10.1021/ja…