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Jan Jensen
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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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Computational Chemistry Highlight: January issue
The January 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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Drug design: My latest paper explained without the jargon
Our latest paper  has just appeared in the Journal of Physical Chemistry A .  If you don't have access to this journal you can find a free version of an earlier draft here . It's ultimately related to making better drugs so first some background. Background...

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Acetyl-CoA carboxylase inhibition by ND-630 reduces hepatic steatosis, improves insulin sensitivity, and modulates dyslipidemia in rat
Harriman, G., Greenwood, J., Bhat, S., Huang, X., Wang, R., Paul, D., Tong, L., Saha, A.K., Westlin, W.F., Kapeller, R. and Harwood, H.J., (2016) Contributed by Jan Jensen This paper describes the development of ND-630 (aka NDI-010976) which is currently in...

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Prediction of the Regioselectivity of Electrophilic Aromatic Substitution Reactions of Heteroaromatic Systems Using Semi-Empirical Quantum Chemical Methods
Art Winter  tweeted this paper by Morten Jørgensen and co-workers last year and I decided to see if semi-empirical methods could help here.  The paper uses Chemdraws chemical shift predictor to predict where a bromine atom will be added to a heteroaromatic ...

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Should I become an editorial board member at Scientific Reports?
This is one of those "trying to get my head around something" posts. Pros * It's open access * Uses CC-BY * no perceived importance criteria Cons * It's too expensive. The APC is of $1495 and no option for waivers +PeerJ  has shown it can be done for less. ...

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Some quantum chemistry programming projects
If you really want to learn how a quantum chemistry algorithm works the only way is really to write it (or a simplified version of it) yourself. Daniel Crawford has made this wonderful page of projects that covers everything from harmonic vibrational analys...
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