Macromolecular Modeling Blog ™

A virtual docking screen discovers a small molecule activator of the pro-apoptotic protein BAX. This novel approach could lead to a ‘new generation’ of apoptotic modulators that directly activate BCL-2 killer proteins. Moreover – it’s cool!

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A selection of this week’s interesting papers, brought to you via the Furman Lab

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A selection of this week’s interesting papers, brought to you via the Furman Lab

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A selection of this week’s interesting papers, brought to you via the Furman Lab

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In a recent ‘News and Analysis’ piece on Nature Reviews Drug Discovery,  Asher Mullard, heralds the advancement in drug discovery efforts against Protein-protein interactions – “the unmined biology gold reserve”.

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Stu Borman wrote a nice piece in Chemical & Engineering News (CEN) highlighting a recent paper in Nature Chemistry that presents the work of a collaboration between the Tezcan Lab at UCSD and the Rosetta Design Group. In this work, a monomeric protein was redesigned to become capable of forming metal and pH tunable nano- to micro- scale sheets, tubes, and other assemblies.

Mr. McGuire: I just want to say one word to you. Just one word.

Benjamin: Yes, sir.

Mr. McGuire: Are you listening?

Benjamin: Yes, I am.

Mr. McGuire: Plastics. Proteins.

Benjamin: Exactly how do you mean?

For those not yet following us (@molmodelblog) on twitter, a roundup of interesting links from the weekend:

• MIT Research: New Protein Folding Model Helps With Genetic Data Deluge http://bit.ly/rwsl0u
• Postdoctoral Position in Protein Engineering and Chemical Biology, The Eindhoven University of Technology, Netherlandshttp://bit.ly/rPbWIT
• Tau proteins in nerve cells interact strongly with neg. lipids on the membrane and start to aggregate into fibrils. http://bit.ly/taQ0E3
• Computational Structural Bioinformatics Workshop 2011 Nov 12 8:30-5:00 Atlanta, GA http://www.cs.odu.edu/~lchen/CSBW.htm
• A Protocol for Computer-Based Protein Structure and Function Prediction: http://bit.ly/tgqvXV #in
• Cool blog – The Protein Engineer http://proteneer.com/blog/
• Mapping intact protein isoforms in discovery mode using top-down proteomics http://bit.ly/sC0bBf #citeulike
• Molecular Modeling Software - @biosoftcn avidly tweets and curates bioinformatics and modeling software (collected a…http://ow.ly/1ftAeF
• New blog post: The paper about BioStar has been published in “PLoS Computational Biology”: http://bit.ly/rvOOFV
• Nice post on GPCR modeling and virtual screeninghttp://bit.ly/syitwf
• Best ab-initio structure prediction tool? http://bit.ly/rW4R2q Come on BioStar, you can do better than this… #BioStar
• RT @CellCellPress: A Protein Complex Network of Drosophila melanogaster: http://bit.ly/vsJdqg #bioinformatics
• Olympic Crystal Packing – In the spirit of the 2012 Olympic games. Found at the webpage of the group of Prof. Heinz …http://ow.ly/1fttni
• Seminar: Computational Design of Protein Interfaces and Switches – Brian Kuhlman. EB1 1011, Nov 7, 10:40AM http://dld.bz/axf4R

In a recent Science paper, Sarel Fleishman et al. report the de-novo computational design of a protein interface to specifically target and tightly bind a surface patch of the flu hemaglutinin protein. We interview Sarel to get the insights from behind the scenes and the outlook for this exciting approach.

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Three articles recently published in PLoS ONE are the harbinger of a RosettaCon 2010 PLoS one collection. How do you design a new enzyme from scratch? How do you model peptide binding with almost no prior information? And what puzzles CAN’T Rosetta solve?

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Though I like posting them, and some of the readers like sifting through, the literature reviews always struck me as too static, I wanted to have a more nimble system that can allow readers to comment on a specific paper, to ‘like’ specific papers, and to be able to sort the list this way or another. Following the recent post on Annotator, it came to mind that Disqus might indeed be the answer for a few of these problems. So here is a pilot for this approach, let’s see how it goes. All the titles are posted as comments at the bottom, you can comment/ask questions on specific ones, show appreciation by ‘liking’ them, sort by popularity, moreover – you can add all the ones I missed!