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Bettina Keller

@bettinagkeller.bsky.social

Theoretical and Computational Chemistry, Professor @FU_Berlin

11 Posts1631 Follower477 Folgt
Darren Broom@darrenbroom.bsky.social · 5mo ago

I'm really pleased to have been involved in this interlaboratory study, now published in ChemPhysChem. If you calculate and/or publish isosteric enthalpies of adsorption, please take a look. We found a lot of variation in determined values... #chemsky

An International Laboratory Comparison Study on Approximating the Enthalpy of Adsorption via the Clausius‐Clapeyron Approach

Adsorbate–adsorbent interaction is often quantified via the isosteric enthalpy of adsorption, ΔHst. Commonly, ΔHst is determined indirectly by applying the Clausius-Clapeyron (CC) equation to adsorpt...

chemistry-europe.onlinelibrary.wiley.com

Admirable Women@admirablewomen.bsky.social · 6mo ago

Chemist/physician Dr. Maud Menten co-authored the seminal paper 𝘋𝘪𝘦 𝘒𝘪𝘯𝘦𝘵𝘪𝘬 𝘥𝘦𝘳 𝘐𝘯𝘷𝘦𝘳𝘵𝘪𝘯𝘸𝘪𝘳𝘬𝘶𝘯𝘨, 1931. This intro'd the Michaelis–Menten equation (image). It remains a cornerstone of #biochemistry, used in drug design, metabolic studies & enzyme engineering. She was born #OTD in 1879. #WomenInSTEM

A black-and-white historical photograph of Dr. Maud Leonora Menten (1879–1960), the Canadian physician and biochemist who co-developed the Michaelis–Menten equation for enzyme kinetics. Taken in her laboratory (likely at the University of Pittsburgh in the 1910s–1920s), she stands with a serious, focused expression—lips closed, eyes direct and thoughtful—against a backdrop of wooden shelves filled with glass bottles, jars, scientific equipment, and a wire-mesh enclosure. She wears a dark dress with a lace collar, a string of beads, and her hair styled in a neat bun. Superimposed on the image is the Michaelis–Menten equation in white text:v=Vmax⁡[S]Km+[S]v = \frac{V_{\max} [S]}{K_m + [S]}v = \frac{V_{\max} [S]}{K_m + [S]} This iconic portrait captures Menten during her groundbreaking research in biochemistry and histochemistry, where she helped establish the foundational mathematical model of enzyme-substrate reactions still used today, while overcoming significant gender barriers as one of the first women in Canada to earn both an M.D. and a Ph.D.
Erwin Schrödinger Institute for Mathematics and Physics@esivienna.bsky.social · 6mo ago

📜 Treasures from the archive To celebrate 100 years of Schrödinger’s equation, the Faculty of Physics is sharing archival documents connected to Erwin Schrödinger and the beginnings of quantum mechanics. More materials throughout the year: schroedinger100.univie.ac.at/treasures-fr...

Erwin Schrödinger, Notebook „Eigenwertproblem des Atoms II“. W33-725/2, Erwin Schrödinger Archive (https://phaidra.univie.ac.at/detail/o:164878), Cover/VorderseiteErwin Schrödinger, Notebook „Eigenwertproblem des Atoms II“. W33-725/2, Erwin Schrödinger Archive (https://phaidra.univie.ac.at/detail/o:164878) Seite 1
Universität Wien / University of Vienna@univie.ac.at · 6mo ago

Schrödinger’s Equation Turns 100 🎉 On 27 Jan. 1926, the journal Annalen der Physik received Schrödinger’s manuscript for the first of his four papers on “Quantisation as an Eigenvalue problem”. 🐈 Follow the journey from the original papers to the laboratories & technologies shaping the next century.

@benoitroux.bsky.social · 7mo ago

We developed a simple theory and showed that Random Acceleration Molecular Dynamics (RAMD) is consistent with a Smoluchowski equation with an effective temperature and diffusion coefficient that depend quadratically on the magnitude of the random force. pubs.aip.org/aip/jcp/arti...

A theoretical framework for random acceleration molecular dynamics simulations

The dissociation of a ligand bound to a receptor is a rare event occurring on a timescale that is far longer than can be afforded by standard simulation methodo

pubs.aip.org

John Chodera@jchodera.bsky.social · last yr.

This is the moment we've worked toward for a long time: First public disclosure of the @asapdiscovery.bsky.social pan-coronavirus antiviral aiming to help keep humanity safe from future pandemic threats like MERS-CoV and other bat coronaviruses.

Drugs for Neglected Diseases initiative (DNDi)@dndi.org · last yr.

📢Important announcement! Today, the @asapdiscovery.bsky.social consortium disclosed the structure of our preclinical candidate, ASAP-0017445, a promising broad-spectrum antiviral with potent activity against SARS-CoV2 and other viruses belonging to the same family. (1/10)

Jörg Enderlein@joergenderlein.bsky.social · last yr.

I was invited, for July, to a scienctific meeting in Telluride (Colorado). I was told it is a wonderful place for a conference, and I was very much looking forward to an exciting meeting in a fantastic environment. I have just canceled my participation, despite having booked already everything.

French scientist denied US entry after phone messages critical of Trump found

France’s research minister said the scientist was traveling to Houston for a conference when his phone was searched

theguardian.com

Frank Noe@franknoe.bsky.social · 2y ago

Today we have published BioEmu-Benchmarks (MIT license): a code to evaluate the multi-conformation sampling benchmarks, MD free energy landscape benchmarks, and folding free energy benchmarks shown in the BioEmu-1 paper with BioEmu or your own model. Some details below 🧵 github.com/microsoft/bi...

GitHub - microsoft/bioemu-benchmarks: Benchmarking code accompanying the release of `bioemu`

Benchmarking code accompanying the release of `bioemu` - microsoft/bioemu-benchmarks

github.com

Markus Deserno@markusdeserno.bsky.social · 2y ago

The currently proposed budget changes to NIH and NSF have absolutely nothing to do with efficiency. They are a full-on assault on science. Trump and Musk want to kill it. Universities who have been silent for fear of losing funds: how’s that working for you? It’s time to fight back.

Xuhui Huang@xuhuihuangchem.bsky.social · 2y ago

Benoît Roux gave two fantastic lectures this week as part of our department's John Ferry Lectureship series in Macromolecular Science. I thoroughly enjoyed the exciting discussions on many topics in Stat Mech!

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