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If you want to have a look inside SARS-CoV-2 🔎🦠🧬, check out the new paper w Sandro Bottaro Giovanni Bussi studying the structural dynamics on a set of non-coding elements in the 5' UTR of the RNA genome. Now out in J. Am. Chem. Soc. doi.org/10.1021/jacs.1…. Or have a look the video Sandro made👇

Mining for Ligandable Cavities in RNA pubs.acs.org/doi/10.1021/ac…

Titr-DMD—A Rapid, Coarse-Grained Quasi-All-Atom Constant pH Molecular Dynamics Framework pubs.acs.org/doi/10.1021/ac…

Our new pre-print from Andricioaei group UCI Chemistry (in collaboration with talented undergrad Sharon). We introduce the Markovian Weighted Ensemble Milestoning (M-WEM) approach which combines Weighted Ensemble with the Markovian Milestoning: doi.org/10.1101/2021.0… (1/4)

New interesting work from DeepMind.

Quantum Mechanics Helps Uncover Atypical Recognition Features in the Flavin Mononucleotide Riboswitch pubs.acs.org/doi/10.1021/ac…

Please RT. I and Christian Seitz are jointly organizing a Biophysical Society sponsored virtual networking event, on Computational Methods for Biomolecular Kinetics, on Sept 1, 2021, 8-10 am PDT. Registration is free and BPS membership not required. Link: biophysics.org/upcoming-netwo… 1/4

(1) Our new pre-print from Andricioaei group UCI Chemistry with our undergraduate researcher, Riley. We explored the dynamical perturbation in the antigen-antibody complex due to the mutations in the SARS-CoV-2 spike RBD. #compchem #SARSCoV2 biorxiv.org/content/10.110…

An Introduction to Cheminformatics, Data Analysis, and Machine Learning August 19, 2021 - 10AM EST A hands-on workshop on building and validating ML models rsc.org/events/detail/…

Excited to present our work from UCI Chemistry at #ACSFall2021 ACS COMP American Chemical Society : "Probing the Dynamical Couplings in the SARS-CoV-2 Spike Protein Using Unsupervised Learning and Protein Graph Connectivity Network". Tue 24 Aug @ 8.15 pm EDT, Zoom Room 11 #compchem (1/3)

Out today in Science Magazine - our work in collaboration with Dror Lab on ARES: a geometric deep learning algorithm that can identify accurate 3D RNA structures: science.sciencemag.org/content/373/65…. Congrats to lead authors Raphael Townshend Andrew Watkins and Stephan Eismann!

Probabilistic Modeling of RNA Ensembles Using NMR Chemical Shifts pubs.acs.org/doi/10.1021/ac…

Our lab is hiring postdoc(s) again! Come work with us to build and apply the next generation of tools for computational drug discovery! Dynamics, property prediction, PK modeling, and crazy new virtual screening methods. Come and be a part of it! careers.msu.edu/cw/en-us/job/5…

Happy to announce our collaborative paper with Roivant Sciences sciences is up on bioRxiv! In it we use wepy and REVO weighted ensemble sampling to simulate PROTAC ternary complex formation. But there's so much more here too! biorxiv.org/content/10.110…

Pleased to share our new publication, "Investigation of the pKa of the Nucleophilic O2′ of the Hairpin Ribozyme" in press at J Phys Chem B. Image is the cover prepared by first author Drew Veenis. pubs.acs.org/doi/full/10.10…

.Logan S. Ahlstrom (Director of Data Science Labs .Charles Schwab Corp) is hiring for his team and this is an opportunity that you won't want to miss! Position is tenable in: US-TX-Austin US-MI-Ann Arbor US-TX-Westlake US-IL-Chicago US-CA-San Francisco career-schwab.icims.com/jobs/76912/sr.…

We're looking everywhere for co-ops to jump right in and become integral members of our team, driven by curiosity and the freedom to explore. We strive to make Arrakis an inclusive place where everyone can thrive. Learn more and join us! #DareToBeArrakeen arrakistx.com/careers/curren…