Simulations aim to unlock nature's process of biomineralization

Dec 09, 2010
These are models of the peptides -- one neutral (a) and one charged (b) -- used in simulations of biomineralization processes being conducted at the Ohio Supercomputer Center by the University of Akron’s Dr. Hendrik Heinz. Credit: Hendrik Heinz, UA

A University of Akron researcher is leveraging advanced modeling and simulation techniques to more precisely understand how organic materials bond to inorganic materials, a natural phenomenon that if harnessed, could lead to the design of composite materials and devices for such applications as bone replacement, sensing systems, efficient energy generation and treatment of diseases.

Hendrik Heinz, Ph.D., an assistant professor of polymer engineering at UA, is accessing the systems of the Ohio Supercomputer Center (OSC) to study the process of biomineralization, nature's ability to form complex structures, such as bones, teeth and mollusk shells, from peptides.

"Research in our group aims at the understanding of complex interfacial phenomena, particularly biomineralization and organic photovoltaics, at the molecular scale using computer simulation," said Heinz.

"Simulation with atomistic and coarse-grain models and the development of computational tools goes hand in hand with collaborative experimental efforts."

"Advanced materials remains one of the cornerstones of research supported by the Ohio Supercomputer Center and is fundamental to both the economic legacy and future prospects for the State of Ohio," noted Ashok Krishnamurthy. "OSC is committed to providing state-of-the-art computational and storage resources to scientists, such as Dr. Heinz, who are focused on the design of fascinating new classes and applications of materials."

In a recent paper published by Interface, a journal of The Royal Society, Heinz describes how induced charges modify the interaction of proteins, peptides and bond-enhancing surfactants with metal surfaces. In another recent article, published in the , Heinz explains how he used to investigate involved in the selective binding of several short peptides to the surfaces of gold, palladium and a palladium-gold bimetal.

"Advances in materials science such as in biomedical and energy conversion devices increasingly rely on computational techniques and modeling," Heinz said. "In particular, interfaces at the nanoscale are difficult to characterize experimentally, such as charge transport mechanisms in solar cells, the formation of biominerals, and self-assembly of polymers in multi-component materials. Model building and simulation are critical to understand dynamic processes across the length and time scales."

This is an illustration of a neutrally charged peptide and water positioned near the first layer of gold atoms (mirror image in pink) in a simulation conducted at the Ohio Supercomputer Center by The University of Akron’s Dr. Hendrik Heinz. Credit: Hendrik Heinz, UA

This summer, Heinz received $430,000 for two years of research funding from the National Science Foundation's prestigious CAREER award program. Heinz and his research team are taking an interdisciplinary approach using concepts from physics, chemistry, biology, polymer science and engineering, as well as computation and statistical mechanics. The grant supports the development of new computational tools to understand biotic-abiotic interactions at the molecular level, as well a team of student researchers, ranging from graduates and undergraduates to high school pupils.

"We have carried out quantitative molecular simulations of inorganic-organic interfaces in excellent agreement with experimental results and developed accurate molecular models for inorganic components," Heinz explained. "These concepts serve as a starting point for understanding biomineralization processes and the performance of hybrid photovoltaic cells, as current examples. Our research efforts aim at complementing experimental results by molecular-level models to intelligently design (bio)molecules, interfaces, and, ultimately, devices."

Explore further: Researchers develop novel method for making electrical cellulose fibers

Provided by Ohio Supercomputer Center

not rated yet
add to favorites email to friend print save as pdf

Related Stories

Organic Molecules Stay on Top

Nov 19, 2007

The van der Waals force, a weak attractive force, is solely responsible for binding certain organic molecules to metallic surfaces. In a model for organic devices, it is this force alone that binds an organic film to a metallic ...

Modeling How Electric Charges Move

Mar 13, 2008

Learning how to control the movement of electrons on the molecular and nanometer scales could help scientists devise small-scale circuits for many applications, including more efficient ways of storing and using solar energy. ...

Recommended for you

The origins of handedness in life

19 hours ago

Handedness is a complicated business. To simply say life is left-handed doesn't even begin to capture the blooming hierarchy of binary refinements it continues to evolve. Over the years there have been numerous ...

Have our bodies held the key to new antibiotics all along?

23 hours ago

As the threat of antibiotic resistance grows, scientists are turning to the human body and the trillion or so bacteria that have colonized us—collectively called our microbiota—for new clues to fighting microbial infections. ...

Characterizing an important reactive intermediate

Oct 01, 2014

An international group of researchers led by Dr. Warren E. Piers (University of Calgary) and Dr. Heikki M. Tuononen (University of Jyväskylä) has been able to isolate and characterize an important chemical ...

User comments : 0