CACHE#1 results are in: bit.ly/48zjBhI. No prior ligand for the target. 1955 compounds predicted by 23 experts. 7 convincingly confirmed experimentally. This is the state-of-the-art. Exploration of modern AI techniques in 6 of the 7 top performing methods. #compchem

I wrote down my rules on how to Science. I hope you find it useful!

This is indeed a good news but what is puzzling here is the unrealistic hype in the mainstream media, which might creates bubbles. We will still heavily rely on human judgement, clinical trials inclusng other non-AI things. cnbc.com/2024/05/05/wit….

Kardashian index 😀😀

How can one publish 2.18 papers per day? Does he/she know the title of the paper let alone the science in it? Is it a meaningful contribution to the science? 🤦

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Structural Rearrangement of the AT1 Receptor Modulated by Membrane Thickness and Tension | The Journal of Physical Chemistry B pubs.acs.org/doi/full/10.10…

Our latest paper is out: Juan Vanegas used MD simulations to understand how the function of the AT1 receptor, an important GPCR in cardiovascular regulation, is modulated by membrane thickness and tension. Oregon State Science Oregon State BB Bharat Poudel PSC pubs.acs.org/doi/full/10.10…

Extensive MD simulations (over 175 μs) show that the AT1 receptor, an important GPCR in cardiovascular regulation, is modulated by its surrounding membrane through changes in thickness & stretch Oregon State Science Oregon State BB Juan Vanegas Bharat Poudel PSC go.acs.org/b2u

Glad, It’s official that ML is now a part of physics.

Gonzalo Parra And the PDB Dataset, a free, public, open repository.

“I got the phone call and my wife promptly started screaming.” The 2024 #NobelPrize in Chemistry gave David Baker’s household an early wake up call. We talk about the potential of building new proteins and the inspirational effect his fellow laureates have had on his field.

The same journal pays nothing for reviewer but charge thousands of $$ for publication. Now they are advising on how to avoid a free labor. Hypocrisy at its finest

Excited to share our recent publication on thermal degradation of fentanyl and its analogs. These synthetically modified analogs have a huge potential for abuse and been widely spread in the market in the last decade. #compchem pubs.rsc.org/en/content/art…

Our work on GPCR responses to the mechanical forces had been highlighted by the Pittsburgh Supercomputer 👇.

I am looking for a graduate student to join my lab to work on the Underwater Vision Profiler (UVP) data to investigate the particle dynamics, and their pivotal role in trace metal cycling in the Southern Pacific and Southern Ocean !!

I dived into mechano-sensitive channels/receptors in 2019, Nobel drops for them in 2021. I geek out over J. Jumper’s algorithm structure prediction since 2020, and he snags a Nobel in 2024. Now I’m have just started MOFs project and guess what? MOF folks just nabbed a Nobel 😀😀