This CAREER award supports computational research and education to advance the fundamental understanding of biomineralization processes, with an emphasis on silica and hydroxyapatite assembly in the presence of short proteins in aqueous solution. This includes quantum-mechanical calculations, the development of state-of-the-art force fields, coarse-grain models, and understanding experimental observations at the molecular scale to unravel interactions which enable and control the formation and properties of biominerals, bone, and teeth. Knowledge of these molecular-scale interactions will guide in the synthesis of specific biological templates such as peptides and small proteins to assemble precursors into minerals of desired shape and properties. Potential applications include new separation media and catalyst supports, artificial bone and dental materials, and molecular therapeutics for removal of mineral deposits in atherosclerosis.
This research will address current difficulties in understanding the specific binding of biomolecules to inorganic surfaces. Accurate molecular models will be made available to investigate such interfaces at length scales of 10 nanometers and time scales exceeding 10 nanoseconds in full atomic resolution. Specifically, methodology development includes: (1) force fields for silica Q2, Q3, and Q4 surfaces and various ratios between silanol and siloxide groups which quantitatively reproduce surface and interface tensions measured in experiment, (2) similarly accurate force fields for hydroxyapatite and fluoroapatite, (3) equilibration algorithms and analysis tools for the simulation of non-covalent self-assembly of nanostructures of different morphology, (4) the development of multiscale simulation approaches from ab-initio to coarse-grain models and bioinformatics approaches. Force field development will rely on previously developed methods which enable one order of magnitude more accurate computations of interfacial thermodynamic properties compared to earlier models. Results of molecular dynamics, Monte Carlo, and bioinformatics methods will be related to experimental data by collaborators to understand concentration- and chemistry-dependent changes in self-assembly and growth of nanostructures. An important goal of this research is to advance the theory of biological self-assembly and biomineralization with an aim toward synthesis and characterization of novel biomaterials through collaborations with experimentalists.
The educational activities of this CAREER award include training graduate and undergraduate students, as well as new course development in computational materials science. Related STEM concepts will also be introduced to High School students through hands-on projects at the University of Akron in the labs of several researchers as part of the Advanced Placement chemistry program. An Annual Engineering Career Day will be organized at the University of Akron, including presentations and interactive sessions across several engineering disciplines to introduce High School students to intellectual challenges and career opportunities in engineering. High School teachers will be engaged in these activities in collaboration with the University of Akron. The PI will also organize the first two rounds of the US National Chemistry Olympiad for High School students every year which covers participation from 72 High Schools in a three-County region around Akron, Ohio.
NON-TECHNICAL SUMMARY This CAREER award supports computational research and education to advance the fundamental understanding of the creation of biological mineral structures such as diatoms, seashells, bone, and teeth. This is a common process in nature for the synthesis of structural and highly functional materials under environmentally friendly conditions. The PI will use theoretical models and computation to gain insight into the formation of complex biominerals, bone, and teeth and to guide the synthesis of materials that mimic those created by living organisms. Potential applications include materials for orthopedics, and molecular therapeutics for atherosclerosis.
The educational activities of this CAREER award include training graduate and undergraduate students, as well as new course development in computational materials science. Related STEM concepts will also be introduced to High School students through hands-on projects at the University of Akron in the labs of several researchers as part of the Advanced Placement chemistry program. An Annual Engineering Career Day will be organized at the University of Akron, including presentations and interactive sessions across several engineering disciplines to introduce High School students to intellectual challenges and career opportunities in engineering. High School teachers will be engaged in these activities in collaboration with the University of Akron. The PI will also organize the first two rounds of the US National Chemistry Olympiad for High School students every year which covers participation from 72 High Schools in a three-County region around Akron, Ohio.
