🔥The 9th Round of Easy Loan, Earn $40 Reward is in progress❗️ ⏰ Promotion Period: January 15th - Feburary 15th, 2025 👉 Register now and check more details at gate.io/campaigns/358

Interested in chemistry grad school? Join our Virtual Open House Nov. 3rd 2023 forms.gle/jXwmJ3buaSfRA2…

Come join us! The registration deadline has been extended to this Friday October 27th.

Are you an undergraduate interested in research in #chemistry or chemical biology? If so, please consider joining us in summer 2024 for an exciting #REU research experience at University of Pittsburgh Applications open and more details: PittREU.org

Register now for the free WESTPA Workshop Pitt Chemistry, June 20-21. Explore rare event simulations like protein folding, ligand binding, & chemical reactions with our open-source software. Perfect for those using AMBER, NAMD, GROMACS, etc. Reg info: forms.gle/6gJF6jJ72iexbD…

Nonequilibrium physics rules the world. Here are eight chapters introducing key aspects of nonequilibrium biophysics illustrated with simple examples. osf.io/9yq2n/

Attention PhD students! Don't miss out on this incredible chance to explore exciting opportunities at Science Virtual Career Fair. Register here: rb.gy/98nqub for exclusive insights and networking opportunities! #PhD #Research #STEM

1/n NANI?! Efficient, robust, and deterministic k-means clustering, now out in bioRxiv: biorxiv.org/content/10.110… This also serves as the launch of Lexin Chen's MDANCE: github.com/mqcomplab/MDAN…

It's finally out! Outstanding work by @atbogetti Matthew Zwier using WESTPA Software AMBER md

Bayesian inference is vital to interpreting experimental data. Learn the relationship of BI to statistical mechanics including important nuances, and get a ‘sampling’ of modern Monte Carlo methods for BI. pubs.acs.org/doi/10.1021/ac…

New Practical Cheminformatics Post, "Generative Molecular Design Isn't As Easy As People Make It Look", practicalcheminformatics.blogspot.com/2024/05/genera…

Thrilled to share that my thesis manuscript is out! Here, we used WESTPA2 to show that mutations in Abl1 lead to drug resistance by dramatically shifting relative state populations, impacting the conformational search step of binding. Link below: biorxiv.org/content/10.110…

In episode 13 of the Phase Space Invaders #podcast 🎙️, my guest is Daniel Zuckerman Daniel Zuckerman! Listen to the episode on Spotify or other podcast platforms: open.spotify.com/episode/1kMVp9… Prompted by Daniel's passion for sharing knowledge, we discuss the question of writing

A fast, discriminating clustering algorithm from Miranda Quintana Group!

Having trouble visualizing your data from WESTPA? Try WEDAP! A user-friendly plotting package from Darian and Lillian Chong (1/4) pubs.acs.org/doi/10.1021/ac…

#BreakingNews Thanks to Lexin Chen's incredible work, #MDANCE (github.com/mqcomplab/MDAN…) is available as a kit in MDAnalysis @mdanalysis.bsky.social! (github.com/MDAnalysis/MDA…). Thanks @orbeckst for the guidance. #compchem #MachineLearning

Check out some recent work integrating MD simulations with rare event sampling and DeepDriveMD with the wonderful Lillian Chong and our group. Really enjoyed the research, discussions, and the directions this work is taking!

My department seeks to hire a new tenure-track assistant professor in computational biophysics, broadly defined, to complement and grow Notre Dame's existing biophysics community. Please share -- and consider applying! apply.interfolio.com/152715

Come join us!

pixi 0.30.0 is now available! In this release I contributed `pixi project export conda-explicit-spec` that allows you to export a pixi.lock file to a conda explicit spec that can be used with conda/mamba. Full release notes are here github.com/prefix-dev/pix… prefix.dev

How can we teach high school students in any geography about the power and magic of CRISPR gene editing? Sarafan ChEM-H Institute Scholar Stanley Qi Lab and affiliate Michael C. Jewett Stanford Engineering developed this affordable kit! nature.com/articles/s4146…