🔥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

📢Postdoc opening at Rutgers LBSR: development of next-gen alchemical free energy methods & quantum/machine learning FFs for drug discovery. 🧑‍🔬w/ experience in FE simulations, ML potentials, or GPU programming. Please RT #chemjobs #compchemjobs #chemtwiter jobs.rutgers.edu/postings/188231

Checkout our session "Rare RNA States: Charged Bases and Tautomers" Pittcon Conference + Exposition March 21, 2023 at 1:30 pm. Talks by Amanda Bryant-Friedrich, Amanda Hargrove, Darrin York, Qi Zhang, and Phil Bevilacqua. March 21, 2023 at 1:30 pm-4:45 pm. Registration at pittcon.org

📜Our new QDπ model is out! QDπ is a QM/Δ-MLP potential energy model that can accurately describe drug-like molecules, including tautomers and protonation states.

Experiment 🤝 Theory This major interdisciplinary collaboration with Mike Harris and Joe Piccirilli provides the first ever evidence of dissociative-like transition state for enzyme-catalyzed RNA cleavage reaction!

JACS Dissociative Transition State in Hepatitis Delta Virus Ribozyme Catalysis J. Am. Chem. Soc. #TransitionState #Ribozyme #catalysis pubs.acs.org/doi/10.1021/ja…

Reaction Kinetics! 🏃‍♀️ 🏃‍♂️

Our QDπ quantum/machine learning model for drug discovery passes its first test - performance benchmarks for tautomers and protonation states. Just published in The Journal of Chemical Physics special issue. aip.scitation.org/doi/10.1063/5.…

A real pleasure to attend the #ACSSpring2023 in Indianapolis, to celebrate the "ACS Award for Computers in Chemical & Pharmaceutical Research" to Jiali Gao, and to join with such impressive scientists and friends. Universitat Jaume I, #CiènciaUJI, INAM UJI

Catalytic mechanism and pH dependence of a methyltransferase ribozyme (MTR1) from computational enzymology academic.oup.com/nar/advance-ar…

MTR1 is a methyl transferase ribozyme that uses general acid catalysis. Does the proton move first, or the methyl, or do they move coordinately ? Quantum chemistry gives a surprising answer (to me at least !). doi.org/10.1093/nar/gk…

#tinkermeeting23 Darrin York York Group LBSR is presenting us his latest results: Improving Precision and Accuracy in Alchemical Free Energy Simulations for Drug Discovery. #compchem

Group photo of the 2023 Tinker meeting @WUSTL . Thanks everyone for the great talks and see you next year! #tinkermeeting23 #compchem

New perspective article just came out in ACS Phys Chem Au on modern free energy methods for #drugdiscovery. Written with new practitioners entering the field in mind, it should provide a helpful guide. #compchem pubs.acs.org/doi/10.1021/ac…

🚨Job alert🚨 We are looking for #GPU programmers to develop software for alchemical free energy calculations and AI-enhanced QM force fields. Apply for this very exciting joint project with NVIDIA and TandemAI using the link or spread the word! jobs.rutgers.edu/postings/218061

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Integrated software in Amber for free energy simulations using generalized hybrid quantum mechanical and machine learning potentials enable a wide range of applications. York Group LBSR Learn more 👇 aippub.org/4cMNts9

Cool work on automatic torsion reparameterization for GAFF2-type force fields today in ChemRxiv by Nullius in verba York Group LBSR Madushanka Manathunga &c. The results below are solid (although the "reference" theory is B3LYP/6-31G(d)...) dx.doi.org/10.26434/chemr…