our paper out today in ⁦Science Magazine⁩ showing how plasticity in early cancer progression influences cells’ ability to communicate w/ their environment! huge thank you & congrats ⁦Direna Alonso-Curbelo⁩ ⁦⁦Lowe Lab⁩ ⁦dana_peer⁩! science.org/doi/10.1126/sc…

Had a great time at my first in-person free energy workshop #alchemy2023 And so honored to have received an award for my poster!

Very excited to share that our work on protein:protein complex free energy calculations has now been published! pubs.acs.org/doi/abs/10.102… Thanks so much to Dominic Rufa, Iván Pulido, Mike Henry 🌈🏳️‍⚧️, Sukrit Singh from John Chodera (he/him)’s group + Laura Rosen, Kevin Hauser from Vir Biotechnology!

So honored to receive this award! A million thanks and congratulations to my partner in crime Julia Zhao, and to ISCB and ISMB organizers for an all-around amazing conference! One of my favorites to date🎉

So excited to be in Hawaii ICML Conference presenting work w/ Quaid Morris, and to win best poster award!! Thanks for a great workshop ICML-Compbio-Workshop

Now out in JCTC: Our paper on our Separated Topologies method for more flexible relative free energy calculations, combining benefits of relative and absolute calculations. pubs.acs.org/doi/10.1021/ac…

The latest Practical Cheminformatics post, "We Need Better Benchmarks for Machine Learning in Drug Discovery", turned into a bit of a rant, but I had a lot I needed to say. #might_ruffle_some_feathers practicalcheminformatics.blogspot.com/2023/08/we-nee…

Treatment options are limited for the 3-5% of patients who have cancers of unknown primary. So, we are excited to present 💥GDD-ENS💥: a highly accurate, comprehensive tumor type classifier based on data from a routinely applied FDA-authorized test 🧵 medrxiv.org/content/10.110…

A preprint of the OpenMM 8 paper is out now: x.com/ML_Chem/status…

The COVID Moonshot—an open-science, crowdsourced, and patent-free drug discovery campaign targeting the #SARSCoV2 virus—has yielded a wealth of data that could pave the way for the development of new and better therapeutics. Learn more in Science: scim.ag/4LB

This was a good week! Sent in my first ERC grant proposal, my multimap targeted free energy perturbation paper was published in PNAS (doi.org/10.1073/pnas.2…), and arXived a new preprint combining ML collective variables and enhanced path sampling! 1/n arxiv.org/abs/2311.05571

🚨ANNOUNCEMENT🚨 The COVID Moonshot is now published in Science Magazine! The paper reflects the major contributions of the FAH community and a global network of scientists collaborating to make drug discovery open, globally accessible, and affordable scim.ag/4LB

✨New paper alert Cancer Discovery✨ - GDD-ENS distinguishes 38 cancer types (>96% of patients) w/ high accuracy using routinely collected DNA sequencing data #MSKIMPACT and generalizes well to other gene panels w/o retraining - CNAs (arm/gene level) are key features for classification

Metient reconstructs the migration histories of metastatic cancers by scoring a Pareto front of parsimonious histories. It can be auto-calibrated to different cohorts. Superstar PhD student Divya Koyyalagunta will present at #ISMB2024 in MLCSB Check it out: biorxiv.org/content/10.110…

I'm on the job market looking for faculty positions! If you want to talk about protein dynamics, precision medicine, drug resistance, and/or puppy photos, reach out!

Registration is now open for the next CADD GRS, taking place at the University of Southern Maine July 12-13, 2025! Great opportunity for early career scientists interested in computer-aided drug design to present their work and network

I'm thrilled to announce a new preprint describing collaborative work with Ajay Jain and Ann Cleves Jain, "Deep-Learning Based Docking Methods: Fair Comparisons to Conventional Docking Workflows". arxiv.org/abs/2412.02889

1/ Thrilled to share an advancement in gene therapy from my PhD in Nature Communications! We've developed a new approach to reduce immune responses while maintaining efficiency—paving the way for safer, more effective therapies. Big thanks to Feng Zhang & Mirco J. Friedrich! bit.ly/redicas9

🎯Reminder about 2025 #GRS in Computer-Aided Drug Design! If you're interested in joining us, be sure to apply soon - applications are already under review as Ivy Zhang and I, are shaping the program. We hope to see many of you in Maine this summer! #CADDGRS2025 #compchem