Hot off the press 🔥: “Emergence of a distinct mechanism of C-N bond formation in photoenzymes” Check out @Nature to see the exciting results of a collaboration with the @HysterLab , where we report a unique mechanism for stereoselective hydroaminations nature.com/articles/s41586-0…

We’re hiring a Senior Scientist in Chemical Biotechnologies! Join us in pushing the boundaries of biocatalysis, protein engineering, enzyme evolution, and microfluidics to solve challenging chemistry problems with biology Apply here: jobs.merck.com/us/en/job/R33…

Hot off the press 🔥: “Initial Conditions for Excited-State Dynamics in Solvated Systems: A Case Study” Check out JPCB to see our (@mtzlab) suggested methodology for generating initial conditions for nonadiabatic QM/MM simulations in condensed phases. pubs.acs.org/doi/10.1021/acs…

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.”

The 2024 #NobelPrize laureates in chemistry Demis Hassabis and John Jumper have successfully utilised artificial intelligence to predict the structure of almost all known proteins. In 2020, Hassabis and Jumper presented an AI model called AlphaFold2. With its help, they have been able to predict the structure of virtually all the 200 million proteins that researchers have identified. Since their breakthrough, AlphaFold2 has been used by more than two million people from 190 countries. Among a myriad of scientific applications, researchers can now better understand antibiotic resistance and create images of enzymes that can decompose plastic. Read more about their story: bit.ly/3XI7KK3

Emergence of a distinct mechanism of C–N bond formation in #photoenzymes by Felix C. Raps @felix_raps, Ariadna Rivas-Souchet, Chey M. Jones @CheyMJones, and Todd K. Hyster @HysterLab at @PrincetonChem nature.com/articles/s41586-0…

Very happy to share this work on stereoselective hydroaminations by photoenzymes! Big shout out to Ari @arivassouchet who did an amazing job working on this project and thank you to Chey @CheyMJones @Merck for great molecular dynamics simulations! nature.com/articles/s41586-0…

Congratulations to the newest #Merck Underrepresented Chemists of Color Cohort! It is such a pleasure to meet and mentor these outstanding scientists each year, and I’m looking forward to another great year in 2024!

Critical Evaluation of Polarizable and Nonpolarizable Force Fields for Proteins Using Experimentally Derived Nitrile Electric Fields | Journal of the American Chemical Society pubs.acs.org/doi/10.1021/jac… Congrats @KirshJacob ! Great work and amazing to see this one out in @acsJACS

Please RT! We are looking to hire a #PhD student (four years, fully funded) at @KTHuniversity to work on theory/simulations for light-induced molecular processes. For more information and apply by March 15 at kth.se/lediga-jobb/697914?l=…

Check out our recent @CommsChem work by @ListNanna and @CheyMJones on controlling the excited-state GFP reactivity ⏬ ⏬ ⏬

Interested in controlling the excited-state reactivity/selectivity of chromophores via electronic tuning? Check out our (@ListNanna , @toddjmartinez) @CommsChem paper where we use QM to reveal how P-ring engineering can impact GFP photoisomerization yields nature.com/articles/s42004-0…

Please RT - we're looking to hire a #postdoc at @KTHuniversity to work on simulation of photoactive proteins as part of an exciting new DDLS/WASP joint grant. More information in the link: kth.se/lediga-jobb/696538?l=…

Engineering Hydroxylase Activity, Selectivity, and Stability for a Scalable Concise Synthesis of a Key Intermediate to Belzutifan - Cheung-Lee - Angewandte Chemie International Edition - Wiley Online Library onlinelibrary.wiley.com/doi/…

Happy to share our newest preprint, testing MD electric fields against experimental values: Comprehensive analysis of nitrile probe IR shifts and intensities in proteins: experiment and critical evaluation of simulations | ChemRxiv - go.shr.lc/3TLUlA9

Check our new paper in @NatureComms by @CheyMJones and @arwalker_on_gpu on GFP engineering in collaboration with Boxer Lab @StanfordUChem

Hot off the press: More GFP engineering! Check out our latest article in @NatureComms to see how we (Yasmin Shamsudin , @arwalker_on_gpu , @toddjmartinez , Boxer Lab at Stanford) used QM/MM and MD simulations to engineer a more efficient split GFP! nature.com/articles/s41467-0…

Stanford Theoretical Chemistry Virtual Preview Day is Monday, October 30th!!! We especially encourage students belonging to groups historically underrepresented in STEM to apply and find out what a PhD in theoretical chemistry at Stanford looks like! sites.google.com/view/chempr…

Excited that our collaboration with Thomas A. Wolf, Elio G. Champenois and @mtzlab is now out. Phys. Rev. Lett. 131, 143001 (2023) - Femtosecond Electronic and Hydrogen Structural Dynamics in Ammonia Imaged with Ultrafast Electron Diffraction journals.aps.org/prl/abstrac…