Chilean science :) Universidad de Talca

Check out Tom's ChemRxiv preprint: open-source code that automates the finding of conformationally-sampled transition states from only the SMILES strings of the starting materials and products from ChemDraw! Thanks also to @j_silcock and Alistair Sterling #compchem

An now with the link doi.org/10.26434/chemr… #compchem to fight #COVID19 Our second work on #SARSCoV2 main protease. A computational insight on protease inhibition with Michael acceptors. With Carlos Ramos and Javier Ruiz Than Thanks to BSC-CNS and Universitat València

Hi LatinXChem, I'm a postdoc at Universidad de Talca cbsm.utalca.cl working on protein structure. My work is "QUESSO: Quaternion-based and first principles energy-driven protein secondary structure output" #LatinXChem #LatinXChemTheo #THEO059

Using #compchem to fight #COVID19. Another contribution with Carlos Ramos and Javier Ruiz is out: Unveiling the mechanism of SARS-CoV-2 3CL protease inhibition with aldehydes and ketones doi.org/10.26434/chemr…

Finally out our work on the influence of Mg2+ ions in the phosphoryl transfer mechanism in CDK2. QM/MM free energy calculations using the adaptive string method. Thanks Iñaki Tuñón, Jans Alzate-Morales and Kirill Zinovjev for the support. Universidad de Talca ACS Catalysis pubs.acs.org/doi/10.1021/ac…

My colleague Sergio Martí did it! The best code for QM/MM simulations QMCube (QM3): An all‐purpose suite for multiscale QM/MM calculations onlinelibrary.wiley.com/doi/full/10.10…

🧬Happy New Year from the TCCM team!🧬 Get a full grant to study Theoretical Chemistry and Computational Modelling in an international environment! Apply before February 15th to join our Erasmus Mundus Master Degree! #Erasmus #science #chemistry #study #erasmusmundus #master

We have PhD/Postdoc job openings in our Molecular Dynamics group at the Univ. of Groningen: (1) PhD position in Non-Equilibrium Cellular Processes (2) PhD/Postdoc position in Biomolecular Simulation of Photosynthetic Membranes For more details, see rug.nl/research/molec….

Te compartimos el más reciente trabajo colaborativo entre México y Chile, por los investigadores William Tiznado y Gabriel Merino #RedLatFQT #LatinXChem #compchem

New ⭐ Check out Rubén A. Fritz, Yamil J. Colón Rodríguez & Felipe Herrera Felipe Herrera at Fisica_Usach's #ChemSciCovers🎨 article 🤩⬇️ Engineering entangled photon pairs with metal–organic frameworks 🔗 ow.ly/IQpX50E325d

PSIQUE paper was published at @JCIM_ACS 🎊It includes the latest improvements to accuracy and performance doi.org/10.1021/acs.jc… #compchem

📢 We're looking for a Biomolecular Modeller (Postdoc)! 💡 Join our R&D team as a Scientific researcher working on biomolecular modelling of #enzymes for industrial application and on the development of related software Apply before May 12th👉zymvol.com/careers/ #ScienceJobs

More info at qcmm.udec.cl/outreach/diffu…

Ya están abiertos los registros para #QCMM2022 ! Recordar que habrán becas de asistencia para alumnos de pre y postgrado!. Los esperamos en el bello Concepción!

#postdoc position to do #compchem on #enzymes in my group Bristol Biochemistry! Want to explore using ML potentials for enzyme reactions? Simulation-led enzyme engineering? Apply by Nov 30th! jobs.ac.uk/job/CUW902/res… (#BlackInSTEM particularly encouraged!)

Happy to share our work combining simulations and experiments to elucidate the enzymatic reaction mechanism of CCR, one of the most efficient carboxylases; crucial information for the design of new biocatalysts for CO2 fixation @vohringerlab ACS Catalysis pubs.acs.org/doi/full/10.10…