Archive for April, 2012

3D Modelling of Proteins and DNA


Judging from the gallery and videos, the Graphite – LifeExplorer is a great tool to model protein and DNA :

The Graphite-LifeExplorer modeling tool to build 3D molecular assemblies of proteins and DNA from Protein Database (PDB) files. Atomic DNA can be modeled from scratch or reconstructed from simulation.

Unfortunately, I didn’t get the Mac-Version to work on my machine (Mac OS X 10.6.8) it works only for OS X 10.7.+ (got it running on 10.7.3) – it’s definitely worth keeping an eye on:

shared by Damien Larivière via LinkedIn/Molecular Modeling in Life Sciences.

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Weekend Music

This one is so crisp and up-to-date it’s not even available yet in the non-virtual world: Santigold‘s new album “Master of My Make-Believe” will be out 23rd April (UK) / May 1st (US).

Seems the beancounters can’t find a proper box for this one in their desperate attempts to classify it, whether it’s retro dub, Neo Wave, hip-hop, drum’n’base or alternative – whatever, I don’t care as long as it sounds great and soothes my ears. Nice baseline – Yep, pump up the volume and enjoy!


Just in time I found this review “Network Science Reveals The Cities That Lead The World’s Music Listening Habits” on technologyreview.com via Social Foraging (“Dynamics of Social Interaction”, curated by Ashish Umre).

The evidence that ideas and fashions spread through society like viruses or like wildfire is compelling. Numerous studies have examined the networks in which this spread takes place and with increasingly large data sets to work with, researchers have become increasingly confident in their network-centric view of the world. These tools are teasing apart the large scale behaviour of humanity in ever increasing resolution.

The original article “The Geographic Flow of Music” by Conrad Lee and Pádraig Cunningham is available on arXiv:1204.2677v1.

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Free Ivy-League Education

 After I mentioned theScienceNetwork in the previous post and you might already be aware of sites such as SciVee.tv, labtube.tv and iTunes U it’s time to share some recent links in the area of online-courses:

First, with a biological focus, there is iBioSeminars accompanied by iBioMagazine – let me just highlight this talk by David Baltimore.

On the computational side, there is udacity which was started by former Stanford professor and Google fellow Sebastian Thrun. He developed a vision for “University 2.0” under the motto of “democratizing higher education”. After having experienced that he could reach out to more people in a better way by a single online course than he could have by traditional teaching (even in huuuge overcrowded lecture halls) during the next couple of years he just couldn’t go back to the olden ways. He really has a point in dumping his professorship I heartily agree with, and that’s an understatement. I highly recommend to check out his talk at DLD (hosted by the gorgeous Maria Furtwängler), here is a teaser-trailer for the CS101-class “Building a Search Engine”:

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(You might want to check out this previous post on the online courses at Stanford)


To round things up, at the moment there is a free introductory course on Machine Learning “Learning from Data” ongoing at Caltech by Professor Yaser Abu-Mostafa covering basic theory, algorithms, and applications. Registration is still possible, the previous lectures are available here.

Video et studio, ergo sum.

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Nobel Prize in Computing


Pearl‘s book on “Causality” has been on my shelf for a while now. I also read it, a few times, but never managed to get through it in one go, cover to cover. Consequently, I haven’t come to grips with all details, implications and equations yet. No reason to worry about my intellectual capabilities, it’s quite fundamental and takes time to sink in. Now Judea Pearl has been awarded the 2011 ACM Turing Award – Congratulations!

The annual Association for Computing Machinery (ACM) A.M. Turing Award, sometimes called the “Nobel Prize in Computing,” recognizes Pearl for his advances in probabilistic and causal reasoning. His work has enabled creation of thinking machines that can cope with uncertainty, making decisions even when answers aren’t black or white. […]
The UCLA computer science professor is widely credited with coining the term “Bayesian Network,” which refers to a statistical model ACM describes as mimicking “the neural activities of the human brain, constantly exchanging messages without benefit of a supervisor.” Bayesian networks have been used to, among other things, analyze biological data for studies of medicine and diseases.

Here is a chance to see him talk for yourself:

“I compute, therefore I understand” – More videos are here on theScienceNetwork.

found via networkworld.com: Judea Pearl, a big brain behind artificial intelligence, wins Turing Award. See also on the ACM NEWS “Judea Pearl Wins 2011 ACM Turing Award“.

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The Network that (likes to think it) runs the World


Scientists at the ETH Zurich analysed the international ownership network of multi-national companies. If you had a look at the intrinsic properties of real-world and biological networks, the 80-20 rule comes as no surprise: in biological networks, usually over 80% of the edges are covered by less than 20% of the nodes. A related phenomenon is called the Pareto Principle in economics. The core of this network contained 1318 companies, which

… represented 20 per cent of global operating revenues, the 1318 appeared to collectively own through their shares the majority of the world’s large blue chip and manufacturing firms – the “real” economy – representing a further 60 per cent of global revenues …

“Reality is so complex, we must move away from dogma, whether it’s conspiracy theories or free-market,” says James Glattfelder.

It took me some time to find the original paper on PLoS, which isn’t linked from this article on the NewScientist – probably because it wasn’t out yet at the time:

Reference: The Network of Global Corporate Control by Stefania Vitali, James B. Glattfelder, Stefano Battiston (2011) PLoS ONE 6(10): e25995. doi:10.1371/journal.pone.0025995

How these findings relate to the error and attack tolerance of scale-free networks in the context of the current economic situation is further food for thought. But I urge caution to naïvely transfer insights from one domain to another, there are no simple (mono-causal) answers to complex problems. Especially when dealing with the emergent properties of networks, there is only one constant: they tend to work out quite differently from what we initially thought.

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Biophilia

Biophilia is an extraordinary and innovative multimedia exploration of music, nature and technology by the musician Björk. Comprising a suite of original music and interactive, educational artworks and musical artifacts, Biophilia is released as ten in-app experiences that are accessed as you fly through a three-dimensional galaxy

I still haven’t downloaded and checked out the app myself in detail, the price-tag is a bit hefty for my taste. So far I have never spend over 10 bucks on a single app, and personally find it very hard to digest more than 2 Björk-songs in a row. OK, my ears aren’t bleeding, and in this case my eyes are very much tempted by the visuals. Biophilia contains several subsections (in-apps), so one could argue it’s more than just a single app, comparable to an entire (concept?-)album. On the app-store reviews there’s some criticism of the pricing-policy, however content-wise one reviewer goes as far as claiming that “we will eventually see Biophilia as the Sergeant Peppers of music apps“. A steep claim indeed to liken it to the fab four… but even though the music is not exactly my cup of tea, I am thrilled by the unique combination of contemporary art, science and technology.

As for the scientific content, the spring 2012 issue of the quarterly newsletter published by the Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB-PDB for short) features a snapshot of the video for Björk’s title “hollow”:

To accompany the song “Hollow,” Björk’s meditation on biological ancestry, [Biomedical animator Drew] Berry
created a lush landscape for DNA to replicate (and sparkle) to the music. Molecular
machines work at real-time speed, culminating in the appearance of Björk as a complex
protein structure. Many of the molecular shapes, illustrated with great depth and rich
color, were created with the help of crystal structure data from the PDB.

More of these stunning, educational and award-winning 3D animations by Drew Berry and his colleagues are available on WEHI.TV at the Walter+Elisabeth Hall Institute of Medical Research. Enjoy!

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Democratization of Science

If anything, then it’s the MultipleSequenceAlignment (MSA) problem (in combination with the folding problem) which defines the core of bioinformatics. At least from my perspective, since that’s from where I started out my adventures in the field. Already fold.it successfully demonstrated for protein folding that it is possible to tackle hard problems by crowd-sourcing, a.k.a. Citizen Science. After all, the pattern recognition software installed on the wetware between your ears is highly evolved and can complement pure in-silico calculations. With Phylo researchers from McGill university have taken this approach to the sequence level:

Phylo is a challenging flash game in which every puzzle completed contributes to mapping diseases within human DNA.

Although the call for CitizenScience is not entirely new, it is boosted by such developments over the internet significantly. Who said that science and fun do not go together and can only be done while wearing a labcoat and operating extremely expensive machinery (?) – quite the opposite!

Biochemist Erwin Chargaff advocated a return to science by nature-loving amateurs in the tradition of Descartes, Newton, Leibniz, Buffon, and Darwin — science dominated by “amateurship instead of money-biased technical bureaucrats”.

Now that’s some company to be proud of. And I can’t say I completely disagree, albeit I’d like to think the two are not necessarily mutually exclusive (for-the-love-of-it vs. for-profit). If you’d like to get started, check out the tutorial video below and have fun aligning!

Reference: “Phylo: A Citizen Science Approach for Improving Multiple Sequence Alignment” by Alexander Kawrykow, Gary Roumanis, Alfred Kam, Daniel Kwak, Clarence Leung, Chu Wu, Eleyine Zarour, Phylo players, Luis Sarmenta, Mathieu Blanchette and Jérôme Waldispühl (2012) PLoS ONE 7(3): e31362. doi:10.1371/journal.pone.0031362

P.S.: For recent developments on the algorithmic frontier see this one by the Söding group (@LMU Munich, http://toolkit.genzentrum.lmu.de/hhblits/)

HHblits: lightning-fast iterative protein sequence searching by HMM-HMM alignment” by Michael Remmert, Andreas Biegert, Andreas Hauser & Johannes Söding (Nature Methods 9, 173–175 (2012) doi:10.1038/nmeth.1818)
“HHblits is the first iterative method based on the pairwise comparison of profile Hidden Markov Models. In benchmarks it achieves better runtimes than other iterative sequence search methods such as PSI-BLAST or HMMER3 by using a fast prefilter based on profile-profile comparison. Furthermore, HHblits greatly improves upon PSI-BLAST and HMMER3 in terms of sensitivity/selectivity and alignment quality.”  

The entire suite of programs is available for all major OSs.

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