Nanotechnology Now

Our NanoNews Digest Sponsors

Heifer International

Wikipedia Affiliate Button

Home > Press > Physicists Use Computer Models to Reveal Quantum Effects in Biological Oxygen Transport: The team solved a long-standing question by explaining why oxygen – and not deadly carbon monoxide – preferably binds to the proteins that transport it around the body.

Abstract:
Physicists have created a unique combination of computer models, based on the theory of quantum mechanics, and applied them to a previously well characterised protein found in muscle to develop a new picture of how biomolecules transport and store oxygen (O2). In doing so, the international team have shown how the process of respiration, which is fundamental in humans and other vertebrates, exploits quantum mechanical effects working on tiny scales.

Physicists Use Computer Models to Reveal Quantum Effects in Biological Oxygen Transport: The team solved a long-standing question by explaining why oxygen – and not deadly carbon monoxide – preferably binds to the proteins that transport it around the body.

Dublin, Ireland | Posted on July 17th, 2014

The physicists' discovery, building on a number of years of intense collaboration on theory and software development, has solved a long-standing problem at the interface of chemistry and biology. At the same time, they have demonstrated a new way by which quantum mechanics can be used to answer biochemical questions, with implications for inspiring drug-related research and further interdisciplinary collaborations.

Assistant Professor in Physics in the School of Physics at Trinity College Dublin, Dr David O'Regan, said: "This work helps to illustrate the fact that quantum mechanical effects, which may sometimes be viewed as somehow very exotic or only relevant under extreme conditions, are at play in the day-to-day regimes where biology, chemistry and materials science operate."

Iron-containing proteins, such as ‘myoglobin' play a central role in biochemistry. Their ability to reversibly bind small molecules (such as O2) is vital for life. All animals must transport such molecules through the blood stream to where they are needed around their bodies, and myoglobin is particularly important in vertebrates. These proteins can also bind to other simple molecules such as carbon monoxide (CO), however. This is very dangerous in the case of the iron-containing proteins involved in respiration, since such a union is irreversible and leads to the protein being poisoned and the individual ultimately asphyxiating.

Until now, computational scientists have been unable to come to a good understanding of exactly why such protein poisoning is not more common. More specifically, computer simulations using the most widely-used theoretical approach (density-functional theory, ‘DFT') that won the Nobel Prize for Chemistry in 1998, as well as many of its more advanced extensions, consistently predict that CO should bind to myoglobin much more readily than O2 when the two molecules are both present. If this was to happen in reality, we would not even be around to wonder why.

The mismatch between previous predictions and what we observe in nature prompted the team of physicists to develop a new approach to understand the process of how myoglobin preferentially binds to O2, and not CO. They combined their expertise in simulating both large systems and advanced approximations in quantum physics to reach their goal.

Dr O'Regan and his international collaborators used a special variety of DFT that is optimised for large systems (and on which Dr O'Regan has worked for a number of years) to model a large myoglobin structure. They also used another advanced approach, targeting the all-important iron atom, to treat some of the more complex interactions between its electrons.

It turns out that some electrons in the myoglobin involved in binding CO and O2 exhibit a strong ‘entanglement' effect, which means that their motion cannot be described independently. The all-important strength of this effect is primarily controlled by a property of quantum mechanics (Hund's exchange) that has been traditionally neglected in such simulations; the team now believe that classical electric repulsion effects are far less important in determining which of CO and O2 is more energetically favourable for binding.

Dr O'Regan said: "We have succeeded in showing that quantum mechanical effects that we more often think of arising in advanced technological materials can be critical in determining the energy differences that drive biochemical processes occurring in the body. It is remarkable that myoglobin seems to be extremely well adapted to exploit the specific Hund's exchange strength of atomic iron, an intrinsically quantum mechanical property, in order to strongly promote O2 binding at the expense of CO. It is interesting, perhaps, to take a step back and even think of the implications with regards to early natural selection."

He added: "Computer-based simulation using DFT, together with its extensions developed in this work, is a laboratory for studying these effects on atomic length-scales. Approaches such as these are becoming increasingly valuable, and widely used, in helping to tackle contemporary, even urgent problems in areas such as pharmacology, materials for energy storage and conversion, and nanotechnology."

####

For more information, please click here

Contacts:
Thomas Deane
Press Officer for the Faculty of Engineering, Mathematics and Science
Trinity College Dublin

Tel: +353 1 896 4685

David O’Regan
Assistant Professor in Physics
Trinity College Dublin

Tel: +353 1 896 3138

Copyright © Trinity College Dublin

If you have a comment, please Contact us.

Issuers of news releases, not 7th Wave, Inc. or Nanotechnology Now, are solely responsible for the accuracy of the content.

Bookmark:
Delicious Digg Newsvine Google Yahoo Reddit Magnoliacom Furl Facebook

Related Links

Related News Press

News and information

Researchers find new way to control light with electric fields May 25th, 2017

Nanometrics Announces Retirement Plans of CEO Timothy Stultz: Dr. Stultz to Continue as Director May 25th, 2017

Nanomechanics, Inc. to Exhibit at the SEM Conference: Nanoindentation experts will attend and exhibit their instruments at the Conference and Exposition on Experimental and Applied Mechanics in Indianapolis May 25th, 2017

Three-dimensional graphene: Experiment at BESSY II shows that optical properties are tuneable May 24th, 2017

Leti to Demo 1st Wireless UNB Transceiver for ‘Massive Internet of Things’ at RFIC 2017 and IMS 2017: Leti Will also Present Three Papers & Two Workshops on 5G Communications IC Design, from RF to mm-Wave, During IMS 2017 and RFIC 2017 in Hawaii May 24th, 2017

Software

Nanomechanics, Inc. to Exhibit at the SEM Conference: Nanoindentation experts will attend and exhibit their instruments at the Conference and Exposition on Experimental and Applied Mechanics in Indianapolis May 25th, 2017

NanoMONITOR shares its latest developments concerning the NanoMONITOR Software and the Monitoring stations April 21st, 2017

Nanomechanics Inc. President Warren Oliver, PhD to Present at ICMCTF: Nanoindentation experts will discuss new testing system that measures the interaction of two objects that are sliding across each other – not merely making contact April 17th, 2017

Physics

Ultracold atom waves may shed light on rogue ocean killers: Rice quantum experiments probe underlying physics of rogue ocean waves April 27th, 2017

Geoffrey Beach: Drawn to explore magnetism: Materials researcher is working on the magnetic memory of the future April 25th, 2017

Announcements

Researchers find new way to control light with electric fields May 25th, 2017

Nanometrics Announces Retirement Plans of CEO Timothy Stultz: Dr. Stultz to Continue as Director May 25th, 2017

Nanomechanics, Inc. to Exhibit at the SEM Conference: Nanoindentation experts will attend and exhibit their instruments at the Conference and Exposition on Experimental and Applied Mechanics in Indianapolis May 25th, 2017

Three-dimensional graphene: Experiment at BESSY II shows that optical properties are tuneable May 24th, 2017

Interviews/Book Reviews/Essays/Reports/Podcasts/Journals/White papers

Researchers find new way to control light with electric fields May 25th, 2017

Three-dimensional graphene: Experiment at BESSY II shows that optical properties are tuneable May 24th, 2017

Zap! Graphene is bad news for bacteria: Rice, Ben-Gurion universities show laser-induced graphene kills bacteria, resists biofouling May 22nd, 2017

Graphene-nanotube hybrid boosts lithium metal batteries: Rice University prototypes store 3 times the energy of lithium-ion batteries May 19th, 2017

Nanobiotechnology

Zap! Graphene is bad news for bacteria: Rice, Ben-Gurion universities show laser-induced graphene kills bacteria, resists biofouling May 22nd, 2017

Sensors detect disease markers in breath May 19th, 2017

Oddball enzyme provides easy path to synthetic biomaterials May 17th, 2017

The brighter side of twisted polymers: Conjugated polymers designed with a twist produce tiny, brightly fluorescent particles with broad applications May 16th, 2017

Quantum nanoscience

The speed limit for intra-chip communications in microprocessors of the future January 23rd, 2017

First experimental proof of a 70 year old physics theory: First observation of magnetic phase transition in 2-D materials, as predicted by the Nobel winner Onsager in 1943 January 6th, 2017

Quantum simulation technique yields topological soliton state in SSH model January 3rd, 2017

Diamonds are technologists' best friends: Researchers from the Lomonosov Moscow State University have grown needle- and thread-like diamonds and studied their useful properties December 30th, 2016

NanoNews-Digest
The latest news from around the world, FREE



  Premium Products
NanoNews-Custom
Only the news you want to read!
 Learn More
NanoTech-Transfer
University Technology Transfer & Patents
 Learn More
NanoStrategies
Full-service, expert consulting
 Learn More











ASP
Nanotechnology Now Featured Books




NNN

The Hunger Project