Jan Jensen

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984 followers

Jan's posts

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**Finding the function that is its own derivative**

I saw this "derivation" some years ago but now I can't find it. If anyone knows the source please let me know. Let's say we want to find a function $f(x)$ for which $$ \frac{d}{dx} f(x) = f^\prime (x) = f(x) $$ Well, how about $f(x) = x$? $$ f(x) = x \impl...

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**Where does the ln come from in S = k ln(W) ? - Take 2**

Some years ago I wrote this post . Now I want to come at it from a different angle. A closed system spontaneously goes towards the state with maximum multiplicity, $W$. For a system with $N$ molecules with energies $\varepsilon_1, \varepsilon_2, \ldots $ we...

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**Computational Chemistry Highlight: March issue**

The March issue of Computational Chemistry Highlights is out. CCH is an overlay journal that identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is...

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**The Elephant in the Room of Density Functional Theory Calculations**

Stig Rune Jensen, Santanu Saha, José A. Flores-Livas, William Huhn, Volker Blum, Stefan Goedecker, and Luca Frediani (2017) Contributed by Jan Jensen While basis set convergence sounds straightforward (though time-consuming) it is hard to rule out that un...

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**Computational Chemistry Highlight: February issue**

The February issue of Computational Chemistry Highlights is out. CCH is an overlay journal that identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it...

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**Biotechnology and drug-design: My latest paper explained without the jargon**

Our latest paper has just appeared in the open access journal Chemical Science . It's ultimately related to biotechnology so first some background. Background Most biotechnology and medicine involves proteins in some way. Many diseases involve mutations tha...

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**Towards full Quantum Mechanics based Protein-Ligand Binding Affinities**

Stephan Ehrlich, Andreas H. Göller, and Stefan Grimme (2017 ) Contributed by Jan Jensen Erlich et al. presents absolute binding free energies for activated serine protease factor X (FXa) and tyrosine-protein kinase 2 predicted using DFT. Here I'll focus o...

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**RMSD and MUE versus Correlation Coefficient: a simple illustration of the difference**

Here is a simple illustration of what the root-mean-square deviation (RMSD), mean-unsigned error (MUE) and correlation coefficient ($r$) can tell you about your data. Imagine that the $x$-axis is experimental data and the $y$-axis is computed data in some...

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**What are the most important reactions in drug synthesis and stability?**

This is a rough draft that I hope to flesh out based on feedback, i.e. "I'm not telling, I'm asking". Please leave a comment or tweet me I realize Synthesis 1. Aromatic electrophilic substitution of heteroaromatics 2. Suzuki coupling of heteroaryl halides 3...

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**Preprints and the speed of publishing**

When I talk about preprints with colleagues some of them say "Oh, what's the rush?" or "Publishing is so fast these days. Why, my last paper was online 6 weeks after submission don't you know" and then go on to clean their pipe with a thoughtful smile or ge...

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