Excited that our collaboration with Thomas A. Wolf, Elio G. Champenois and Martínez Group 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/abstract/1…

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/chemprevi…

Hot off the press: More GFP engineering! Check out our latest article in Nature Communications to see how we (Yasmin Shamsudin , Alice Walker , todd martinez , Boxer Lab at Stanford) used QM/MM and MD simulations to engineer a more efficient split GFP! nature.com/articles/s4146…

Check our new paper in Nature Communications by Chey Jones, Ph.D. and Alice Walker on GFP engineering in collaboration with Boxer Lab Stanford Chemistry

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

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/10.1002/an…

Please RT - we're looking to hire a #postdoc at KTH Royal Institute of Technology 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/69…

Interested in controlling the excited-state reactivity/selectivity of chromophores via electronic tuning? Check out our (Nanna H. List , todd martinez) Communications Chemistry paper where we use QM to reveal how P-ring engineering can impact GFP photoisomerization yields nature.com/articles/s4200…

Check out our recent Communications Chemistry work by Nanna H. List and Chey Jones, Ph.D. on controlling the excited-state GFP reactivity ⏬ ⏬ ⏬

Please RT! We are looking to hire a #PhD student (four years, fully funded) at KTH Royal Institute of Technology to work on theory/simulations for light-induced molecular processes. For more information and apply by March 15 at kth.se/lediga-jobb/69…

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/ja… Congrats Jacob Kirsh ! Great work and amazing to see this one out in Journal of the American College of Surgeons (JACS)

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!

Very happy to share this work on stereoselective hydroaminations by photoenzymes! Big shout out to Ari ari who did an amazing job working on this project and thank you to Chey Chey Jones, Ph.D. Merck for great molecular dynamics simulations! nature.com/articles/s4158…

Emergence of a distinct mechanism of C–N bond formation in #photoenzymes by Felix C. Raps Felix Raps, Ariadna Rivas-Souchet, Chey M. Jones Chey Jones, Ph.D., and Todd K. Hyster @HysterLab at Princeton Chemistry nature.com/articles/s4158…

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

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

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/R339…