Nanotechnology Now

Our NanoNews Digest Sponsors
Heifer International



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

Physics

Ultrasound at the nanometre scale reveals the nature of force September 17th, 2021

News and information

Getting to the root of tooth replantation challenges: Researchers from Tokyo Medical and Dental University (TMDU) report a delivery system that promotes healing in tooth replantation in rats September 17th, 2021

Researchers reveal multi-path mechanism in electrochemical CO2 reduction September 17th, 2021

Scientists demonstrate pathway to forerunner of nanotubes that could lead to widespread industrial fabrication September 17th, 2021

Silver nanoparticles boost performance of microbial fuel cells September 17th, 2021

Software

Nanosoft releases nanoCAD Plus 20 as a major update November 20th, 2020

Study: Mapping crystal shapes could fast-track 2D materials: Experts call for global effort to clear hurdles to mass production July 27th, 2020

Oxford Instruments Asylum Research Jupiter XR Large-Sample AFM Now Includes New Ergo Software Interface for Even Greater Productivity June 18th, 2020

Oxford Instruments Asylum Research Announces New “Relate” Software for Correlative Imaging with Atomic Force Microscopy and Electron Microscopy June 12th, 2020

Announcements

Getting to the root of tooth replantation challenges: Researchers from Tokyo Medical and Dental University (TMDU) report a delivery system that promotes healing in tooth replantation in rats September 17th, 2021

Researchers reveal multi-path mechanism in electrochemical CO2 reduction September 17th, 2021

Scientists demonstrate pathway to forerunner of nanotubes that could lead to widespread industrial fabrication September 17th, 2021

Silver nanoparticles boost performance of microbial fuel cells September 17th, 2021

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

New nano particles suppress resistance to cancer immunotherapy September 17th, 2021

New physics research reveals fresh complexities about electron behavior in materials September 17th, 2021

Good for groundwater – bad for crops? Plastic particles release pollutants in upper soil layers: The environmental geoscientists at the Centre for Microbiology and Environmental Systems Science (CMESS) focused on a variety of parameters that contribute to plastic pollution in far September 17th, 2021

Ultrasound at the nanometre scale reveals the nature of force September 17th, 2021

Nanobiotechnology

New nano particles suppress resistance to cancer immunotherapy September 17th, 2021

Getting to the root of tooth replantation challenges: Researchers from Tokyo Medical and Dental University (TMDU) report a delivery system that promotes healing in tooth replantation in rats September 17th, 2021

Leibniz Prize winner Professor Dr. Oliver G. Schmidt moves to Chemnitz University of Technology: President Professor Dr. Gerd Strohmeier refers to an 'absolute top transfer' September 10th, 2021

Imaging single spine structural plasticity at the nanoscale level: Researchers at the Max Planck Florida Institute for Neuroscience (MPFI) have developed a new imaging technique capable of visualizing the dynamically changing structure of dendritic spines with unprecedented resol September 3rd, 2021

Quantum nanoscience

Engineering various sources of loss provides new features for perfect light absorption: "Loss is ubiquitous in nature, and by better understanding it, we make it more useful" September 10th, 2021

Tapping into magnets to clamp down on noise in quantum information September 9th, 2021

Researchers use gold film to enhance quantum sensing with qubits in a 2D material September 3rd, 2021

Best of both worlds—Combining classical and quantum systems to meet supercomputing demands: Scientists detect strongly entangled pair of protons on a nanocrystalline silicon surface, potentially enabling new levels of high-speed computing August 13th, 2021

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




  Premium Products
NanoNews-Custom
Only the news you want to read!
 Learn More
NanoStrategies
Full-service, expert consulting
 Learn More











ASP
Nanotechnology Now Featured Books




NNN

The Hunger Project