Education

Research Description

Research interests in Prof. Yingling’s group are focused on the development of advanced computational models and novel algorithms for multiscale molecular modeling of soft and biological materials and aim to provide a fundamental understanding of the structure-property relations of a variety of soft materials systems that are formed through the process of self-assembly.  Specifically, Dr. Yingling's research interests include multiscale molecular modeling and computer simulations of soft materials: polymers, biomolecules, nanoparticles, organic-inorganic composites; design and properties of nanomaterials; inorganic-organic interfaces and surfaces; biomolecular 3D structure prediction; effect of solvents and additives on materials properties; interactions between nanoparticles and bio and polymeric materials.

Honors and Awards

• University Faculty Scholar, North Carolina State University, 2014
• OpenEye Outstanding Junior Faculty Award from the ACS Computers in Chemistry (COMP) Division, 2012
• National Science Foundation CAREER Award, 2012
• NIH National Cancer Institute Center for Cancer Research exceptional stipend, 2007
• Best Ph.D. Thesis Award from the Materials Research Institute at Pennsylvania State University, 2003
• Braucher Fellowship for Graduate Student Research , 2002
• Miller Graduate Student Research Award , 2001

Publications

Anisotropic Optical and Frictional Properties of Langmuir-Blodgett Film Consisting of Uniaxially-Aligned Rod-Shaped Cellulose Nanocrystals

Chae, I., Ngo, D., Chen, Z., Kwansa, A. L., Chen, X., Meddeb, A. B., … Kim, S. H. (2020), ADVANCED MATERIALS INTERFACES, 7(9). https://doi.org/10.1002/admi.201902169

Effect of Octadecylamine Surfactant on DNA Interactions with Graphene Surfaces

Kim, H. S., Brown, N. A., Zauscher, S., & Yingling, Y. G. (2020), Langmuir, 36(4), 931–938. https://doi.org/10.1021/acs.langmuir.9b02926

In silico structure prediction of full-length cotton cellulose synthase protein (GhCESA1) and its hierarchical complexes

Singh, A., Kwansa, A. L., Kim, H. S., Williams, J. T., Yang, H., Li, N. K., … Yingling, Y. G. (2020), Cellulose, 4. https://doi.org/10.1007/s10570-020-03194-7

Materials matter in phosphorus sustainability

Jones, J. L., Yingling, Y. G., Reaney, I. M., & Westerhoff, P. (2020, January), MRS BULLETIN, Vol. 45, pp. 7–10. https://doi.org/10.1557/mrs.2020.4

Merging Materials and Data Science: Opportunities, Challenges, and Education in Materials Informatics

Oweida, T. J., Mahmood, A., Manning, M. D., Rigin, S., & Yingling, Y. G. (2020), MRS Advances, 3, 1–18. https://doi.org/10.1557/adv.2020.171

Biochemical and physiological flexibility accompanies reduced cellulose biosynthesis in Brachypodium cesa1S830N

Brabham, C., Singh, A., Stork, J., Rong, Y., Kumar, I., Kikuchi, K., … Debolt, S. (2019), AoB PLANTS, 11(5). https://doi.org/10.1093/aobpla/plz041

High-Performance Chromatographic Characterization of Surface Chemical Heterogeneities of Fluorescent Organic–Inorganic Hybrid Core–Shell Silica Nanoparticles

Gardinier, T. C., Kohle, F. F. E., Peerless, J. S., Ma, K., Turker, M. Z., Hinckley, J. A., … Wiesner, U. (2019), ACS Nano, 13(2), 1795–1804. https://doi.org/10.1021/acsnano.8b07876

Intrinsically disordered proteins access a range of hysteretic phase separation behaviors

Garcia Quiroz, F., Li, N. K., Roberts, S., Weber, P., Dzuricky, M., Weitzhandler, I., … Chilkoti, A. (2019), Science Advances, 5(10), eaax5177. https://doi.org/10.1126/sciadv.aax5177

Simulations of Cellulose Synthesis Initiation and Termination in Bacteria

Yang, H., McManus, J., Oehme, D., Singh, A., Yingling, Y. G., Tien, M., & Kubicki, J. D. (2019), The Journal of Physical Chemistry B, 123(17), 3699–3705. https://doi.org/10.1021/acs.jpcb.9b02433

Bathophenanthroline Disulfonate Ligand-Induced Self-Assembly of Ir(III) Complexes in Water: An Intriguing Class of Photoluminescent Soft Materials

McGoorty, M. M., Singh, A., Deaton, T. A., Peterson, B., Taliaferro, C. M., Yingling, Y. G., & Castellano, F. N. (2018), ACS Omega, 3(10), 14027–14038. https://doi.org/10.1021/acsomega.8b02034

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Grants

Center for Lignocellulose Structure and Formation (CLSF)

US Dept. of Energy (DOE)(8/01/18 - 7/31/20)

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Center for Lignocellulose Structure and Formation (CLSF)

Sponsor: US Dept. of Energy (DOE)

Start Date: 8/01/18

End Date: 7/31/20

Abstract

This is a proposal in response to a new FOA including calls for proposed renewal of existing Energy Frontier Research Centers. At NC State, we work in a multi-disciplinary collaboration between the College of Agriculture and Life Sciences and the College of Engineering to understand how cellulose is made by plants. Cellulose within plant cell walls is a major renewable resource with importance to many biomaterials and biomass feedstocks. We will combine advanced microscopy, genetics, and computational modeling to uncover the mechanisms regulating the formation of cellulose microfibrils and their biophysical properties.

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NextGen Fellowship – Accelerating Materials Science and Educating the​ ​Next​ Generation​ ​of​ ​Scientists​ ​and​ Engineers

Schmidt Family Foundation(5/01/18 - 9/30/18)

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NextGen Fellowship – Accelerating Materials Science and Educating the​ ​Next​ Generation​ ​of​ ​Scientists​ ​and​ Engineers

Sponsor: Schmidt Family Foundation

Start Date: 5/01/18

End Date: 9/30/18

Abstract

Impact​ ​on​ ​communities​ ​involved​ ​-​ ​what​ ​will​ ​have​ ​changed​ ​as​ ​a​ ​result After the NextGen Fellowship: 1. University research labs will adopt machine learning into their workflows, accelerating the pace of scientific discovery 2. Research performed by NextGen fellows and their groups will become the gold standard for impactful data-driven research in the materials community. 3. NextGen fellows will act as evangelists that encourage future students and researchers to embrace data management best practices. Reaching these three impact goals will promote the widespread adoption to the point where every academic group developing new materials at the top 100 research universities will have a NextGen researcher. Furthermore, this program will foster a much-needed culture of open sourced data in the materials science community.

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Heteroaggregation for Nanomanufacturing and Magnetic Alignment of Multifunctional Nanoparticles

National Science Foundation (NSF)(6/01/18 - 5/31/21)

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Heteroaggregation for Nanomanufacturing and Magnetic Alignment of Multifunctional Nanoparticles

Sponsor: National Science Foundation (NSF)

Start Date: 6/01/18

End Date: 5/31/21

Abstract

This proposal is to study the use of heteroaggregation as a simple method for assembly of multifunctional nanoparticles.

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Collaborative Research: Design Principles for Multi-functional Polymer Dispersion Blends

National Science Foundation (NSF)(8/01/17 - 7/31/21)

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Collaborative Research: Design Principles for Multi-functional Polymer Dispersion Blends

Sponsor: National Science Foundation (NSF)

Start Date: 8/01/17

End Date: 7/31/21

Abstract

Polymer dispersions are a general class of materials in which fine (nano- and micro-sized) polymeric particles are dispersed in an aqueous phase. Such materials are commonly used in several industries, including medicine, paints and coatings, automobiles, and plastics. The application of polymer dispersions to emerging technologies, such as organic optoelectronic devices (e.g., solar cells, light emitting diodes, or photodetectors), could take advantage of existing industrial infrastructure to help catapult polymer dispersions into the consumer electronics market. This potential new application area poses a significant challenge for traditional polymer dispersions because of the great diversity of organic materials that constitute optoelectronic devices. In addition, a priori predictions of the structure of polymer dispersions and the resultant film properties are extremely difficult due to known correlations that exist among constituent material properties, emulsion processing parameters, polymer dispersion structure/morphology, thin-film deposition parameters, and film properties. This challenge is exacerbated by the mesoscale nature of the material system that prevents application of first-principles theoretical approaches. As a result, it is difficult to design a polymer dispersion that will yield specified film characteristics. Therefore, the overall goal of the proposed work is to establish fundamental process-structure-property relationships to guide the predictive design of a new class of polymer dispersions applicable to organic optoelectronic devices.

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Composite Packed-Bed Nanofiltration for High-throughput Desalination

NCSU Water Resources Research Institute(9/01/16 - 8/31/17)

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Composite Packed-Bed Nanofiltration for High-throughput Desalination

Sponsor: NCSU Water Resources Research Institute

Start Date: 9/01/16

End Date: 8/31/17

Abstract

U.S. municipal water sources have been increasingly dependent on desalination processes for clean water, yet in North Carolina critical water quality and economic issues have arisen with desalination processes. We propose herein to utilize efficient computational methods to design and characterize a novel packed-bed filter construction for the filtration and desalination of brackish groundwater.

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EMN-14-S-S-05 Modeling of Diffusion of Additive Compounds in Rubber

Eastman Chemical Company(11/30/-1 - 10/31/17)

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EMN-14-S-S-05 Modeling of Diffusion of Additive Compounds in Rubber

Sponsor: Eastman Chemical Company

Start Date: 11/30/-1

End Date: 10/31/17

Abstract

Confidential

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Wetting of Patterned Silicon Surfaces

Eastman Chemical Company(1/01/14 - 8/01/14)

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Wetting of Patterned Silicon Surfaces

Sponsor: Eastman Chemical Company

Start Date: 1/01/14

End Date: 8/01/14

Abstract

Modeling of solvent surface interactions.

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Center For Lignocellulose Structure and Formation

US Dept. of Energy (DOE)(8/01/14 - 7/31/20)

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Center For Lignocellulose Structure and Formation

Sponsor: US Dept. of Energy (DOE)

Start Date: 8/01/14

End Date: 7/31/20

Abstract

This proposal is a revised renewal proposal for the Center for Lignocellulose Structure and Formation. Bridging three Colleges at NC State (CALS, COE, CNR) and two disciplines, the research in the renewal phase will be directed toward understanding and manipulating the structure of plant cell walls. The work will include plant genetics, biotechnology, and computational modeling of protein structure. The research has relevance to the improvement of cellulosic renewable biomaterials and biomass feedstocks, such as those used in biofuels production.

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Confinement, Dynamics, and Orientation of DNA at Nano-interfaces

National Science Foundation (NSF)(7/01/14 - 6/30/18)

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Confinement, Dynamics, and Orientation of DNA at Nano-interfaces

Sponsor: National Science Foundation (NSF)

Start Date: 7/01/14

End Date: 6/30/18

Abstract

The main research objective of this collaborative project that combines experimental and theoretical efforts is to attain a fundamental understanding of effects of nano-confinement on dynamics, orientation, and conformations of DNA upon electrostatic binding to nanostructures of convex and concave shapes. We aim at integrating experimental and theoretical modelling efforts. Experimentally, Smirnov group will 1) fabricate both convex (ligand protected Au nanoparticles) and concave (ligand modified nanopores) nanostructures and 2) characterize structure, dynamics, electrostatics of the ligands and conformations of DNA with spin-labeling EPR methods. Collaborating Yingling group will 3) carry out atomistic-level molecular dynamics (MD) simulations of the organic ligand shell upon interactions with DNA to predict various binding modes (second order phase transitions) that will be verified experimentally. Taken together, these studies will provide for fundamental knowledge of DNA-nano-interface and nano-confinement effects, thus, enabling further development of nano-biosensors, DNA-based materials, and novel approaches for gene therapy.

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Collaborative Research: Supramolecular Materials by Nucleic Acid Block Copolymer Self-Assembly

National Science Foundation (NSF)(7/15/14 - 6/30/18)

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Collaborative Research: Supramolecular Materials by Nucleic Acid Block Copolymer Self-Assembly

Sponsor: National Science Foundation (NSF)

Start Date: 7/15/14

End Date: 6/30/18

Abstract

The overall goal of this interdisciplinary, collaborative research proposal is to design and synthesize polynucleotide copolymers with chemical functionalities that drive solution self-assembly into micelles and that harness DNA’s molecular recognition properties to create oriented, supramolecular nano- and mesostructures over large areas on surfaces.

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