Ready for a virtual conference? We’re having a SAMPL workshop Nov. 4 in connection with the GCC 2020 workshop. It’s timed so both European and US folks can join, and will be hot on the heels of the current SAMPL7 physical properties challenge! gdch.de/gcc2020 #compchem

The overview paper of the #SAMPL6 pKa Challenge is now available on bioRxiv! We report strategies to evaluate microscopic and macroscopic pKas in detail based on the most accurate interpretation of the experimental reference data. doi.org/10.1101/2020.1… samplchallenges

Our SAMPL8 pKa challenge is closed (and experimental values are up) and our logD challenge is up and running! Details at github.com/samplchallenge… ; submissions due Aug. 25. Submission server: …submit.us-west-1.elasticbeanstalk.com/submit/SAMPL8-… #compchem

I have an exciting co-op/internship opportunity at #Moderna for computational chemistry and biophysics graduate students! The student will work on modeling membrane permeability and will be mentored by me. Please reach out if you’d like to learn more. modernatx.wd1.myworkdayjobs.com/en-US/M_tx/job…

Our new paper reports the high-throughput methods used for measuring aqueous macroscopic pKa and logD of small molecules with 7 organic solvents for #SAMPL8. This dataset can continue to serve as a benchmark for solvation models. doi.org/10.1007/s10822… samplchallenges

There is a new computational chemistry internship opportunity at Moderna! We are looking for a graduate student who will explore free energy methods to predict RNA-ligand binding with us. Please contact me if are interested. modernatx.wd1.myworkdayjobs.com/en-US/M_tx/job…

Happy to share my first publication! Thanks to all that participated in this tough challenge! Special thanks to my supervisors Phil Biggin 🇪🇺 and Frank von Delft! Also thank you Diamond Light Source, David Mobley, John Chodera (he/him) and Mehtap Işık! link.springer.com/article/10.100…