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Raising the bar = for=20 biomolecular modeling

Published: Monday, June 14, 2010 - 14:34 in Physics &=20 Chemistry

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Aurelien de la Lande

Researchers at the University of Calgary found that amino acid = residues form=20 a type of barrier to help in the process of electron transfer between = proteins.=20 "This raises the bar for biomolecular modeling," says Dennis Salahub, U = of C=20 co-author of a paper published today in the prestigious journal = Proceedings=20 of the National Academy of Sciences (PNAS). "At a fundamental level, = it is=20 by far the most detailed insight that has been obtained for the dynamic = role of=20 water in this kind of electron transfer, or for that matter any = biochemical=20 reaction."

Electron transfer between proteins is the cornerstone of biological = energy=20 transfer. Every life-form uses this process to convert food or sunlight = into=20 chemical energy.

The interdisciplinary team of researchers found that the electron = travels=20 over a bridge made of a water molecule, while residues on one of the = proteins=20 form a sort of 'molecular breakwater' to keep other water molecules away = while=20 the electron travels across the bridge.

"You don't want too many (water molecules around the bridge) because = it gets=20 too crowded and they're all bumping into each other and you can't get = one to fit=20 at just the right position and the right angle (for the bridge) for any = length=20 of time," says PhD student and co-author Nathan Babcock. "It's like = being on a=20 crowded subway where you can't get comfortable."

In artificial mutations with a faulty breakwater, the water bridge is = disrupted and the rate of electron transfer is markedly reduced, he = says.

Using the CHARMM molecular simulation computer program, the research = team=20 examined a 40 nanosecond period of electronic coupling of the proteins=20 methylamine dehydrogenase and amicyanin from the bacterium Paracoccus = denitrificans.

"This is fundamental research but you can imagine how studies like = this can=20 be applied to various genetically modified organisms, and if you can = gain=20 control over some, you can use it to either speed up or slow down a = particular=20 reaction," says Salahub.

He says the work was made possible with the collaboration of two of = the U of=20 C's interdisciplinary research institutes; the Institute for = Biocomplexity and=20 Informatics (IBI) and the Institute for Quantum Information Science = (IQIS).

Babcock, whose background is in quantum information theory, was = pleased to do=20 research at the union of these two disciplines.

"When you think of quantum mechanics, usually you're thinking solid = state=20 semi conductors, atoms trapped with lasers, etc. It's usually cold = laboratory=20 stuff, not warm globby biological stuff," says the PhD student. "I think = the=20 union of biology and quantum mechanics is very, very exciting."

Source: University of = Calgary

'Fishy'=20 clue helps establish how proteins evolve
Tue, 27 Jan 2009, 12:08:34 = EST
Model=20 tissue system reveals cellular communication via amino acids
Fri, 3 Apr 2009, 14:43:35 = EDT
Link=20 examined between omega-3 fatty acid levels and biological aging marker = in=20 patients with CHD
Tue, 19 Jan 2010, 16:36:22 = EST
Resear= ch=20 shows power of FRET-based approach for distinguishing among distinct = states of=20 proteins
Mon, 30 Nov 2009, 10:30:36 = EST
Sc= ripps=20 Research scientists find early evolution maximized the 'spellchecking' = of=20 protein sequences
Thu, 6 Aug 2009, 14:33:46=20 EDT

Other sources

Biomolecular=20 modeling: Scientists discover 'breakwater' to help control electron=20 transfer
from Science = Daily
Wed, 16 Jun 2010, 1:40:50 = EDT

Raising=20 the bar for biomolecular modelling
from Science = Centric
Tue, 15 Jun 2010, 0:40:16 EDT
Raising=20 the bar for biomolecular modeling
from Physorg
Mon, 14 Jun 2010, 15:32:35=20 EDT

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e! Science News

Raising the bar = for=20 biomolecular modeling

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(click to = enlarge)

Source: University of = Calgary

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e! Science News

Raising the bar = for=20 biomolecular modeling

Related images(click to = enlarge)

Source: University of = Calgary

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Latest Science Newsletter

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