Preclinical studies are reported for our SARS-CoV-2 main protease inhibitor #Mpro61 showing excellent efficacy in mice, no CYP inhibition, and synergy with #molnupiravir .
pnas.org/doi/epdf/10.10…

Alumni, you’re invited back to the Sterling Chemistry Lab to celebrate its centenary on May 10. Historical and research talks, facilities tours, student posters, dinner, and more. Optional activities: 5/9 & 11. See program, register, and book your hotel at bit.ly/SCLcelebrate

Tour de force on history and future of Free Energy Perturbation (FEP) today at #ACSSpring2024 by William L. Jorgensen featuring UMD Science and Institute for Physical Science and Technology 's own (underappreciated?) Robert Zwanzig

Hear the latest developments of Prof. Nathalie Reuter from Universitetet i Bergen at #ISQBP2024 in Athens, Greece, from 19-23 May.
Abstract submissions are now open: isqbp2024.org
pubs.acs.org/doi/full/10.10…

We are excited to host Prof. Orozco Lab from IRB Barcelona as an invited speaker at #ISQBP2024 in Athens, Greece, from 19-23 May.
Abstract submissions are now open: isqbp2024.org
academic.oup.com/nar/article/52…

We’re hiring postdocs and a lab tech! Experimental & computational people welcome; come learn about GPCRs, cryoEM, MD/FEP, drug discovery, method development and more! Feel free to DM me for more info.
jobs.bcm.edu/job-invite/185… jobs.bcm.edu/job-invite/186…

Please RT!

Enthalpies and entropies of hydration from Monte Carlo simulations - in PCCP 25th Anniversary. Show that ΔHaq can be computed with good precision from long MC (5 billion configs) or by FEP van't Hoff. pubs.rsc.org/en/content/art…

📢 ISQBP awards the Computational Biology Award to Prof. Johan Åqvist from Uppsala University for his contributions to computational chemistry and biology. Catch his lecture at the ISQBP meeting, May 19-23, 2024. isqbp2024.org
Early-bird deadline: March 1, 2024! #ISQBP2024

This cactus and I are in #LA wondering WTH? Visiting USC

The Schepartz Lab at UC Berkeley in the College of Chemistry needs a lab manager! The people are awesome, the science is fantastic (OK, I am very biased), and the sunshine simply cannot be beat. Please apply and/or share. Here is the link: careerspub.universityofcalifornia.edu/psp/ucb/EMPLOY…

Just wanted to share with you all this exiting conference from ISQBP, next May in Athens!

Registration is now possible and I do hope to see you there ! 😊

Look forward to intense scientific discussions with students and colleagues!
Zoe Cournia

Here:
isqbp2024.org

Wonderful to visit Lehigh University today!

Latest report on #OPLS -AA Force Field. Likely the last from our lab so SI contains all current parameters - many unpublished. OPLS FF for Unsat Hydrocarbons, Alcohols, and Ethers. Results for 60 liquids. ACS Publications pubs.acs.org/doi/full/10.10…

William L. Jorgensen

Please RT! The #ISQBP2024 President's meeting will take place 19-23 May in Athens, Greece!

We are now accepting abstract submissions for oral and poster presentations: isqbp2024.org
Early-bird registration: 1 February 2023

Looking forward to welcoming all in Athens!

If you are interested in #AIML and #Solubility - Ensemble Geometric Deep Learning of Aqueous Solubility JCIM & JCTC Journals ACS Publications Yale Chemistry
pubs.acs.org/doi/full/10.10…

Just out - Assessing Metadynamics and Docking for Absolute Binding Free Energy Calculations Using SARS-Cov-2 Main Protease Inhibitors. We recommend 'super-consensus docking'. JCIM & JCTC Journals ACS Publications Yale Chemistry pubs.acs.org/doi/10.1021/ac…

If you are interested in #covalentinhibitors targeting lysine, check: Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reve... sciencedirect.com/science/articl…

Computation of Absolute Binding Free Energies for Noncovalent Inhibitors with SARS-CoV-2 Main Protease #COVID #MolecularDynamics #FEP #MPro
pubs.acs.org/doi/10.1021/ac…
William L. Jorgensen Yale Chemistry
#JCIM Vol63 Issue16 #compchem

Expressing much gratitude for this honor and the tireless efforts of my co-workers. Yale Chemistry
news.yale.edu/2023/09/13/wil…