Education

Honors and Awards

• Alumni Association Outstanding Research Award, 2021
• 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

Assessment of AMBER Force Fields for Simulations of ssDNA

Oweida, T. J., Kim, H. S., Donald, J. M., Singh, A., & Yingling, Y. G. (2021), JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17(2), 1208–1217. https://doi.org/10.1021/acs.jctc.0c00931

Uncertainty Quantification and Sensitivity Analysis of Partial Charges on Macroscopic Solvent Properties in Molecular Dynamics Simulations with a Machine Learning Model

Peerless, J. S., Kwansa, A. L., Hawkins, B. S., Smith, R. C., & Yingling, Y. G. (2021), JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61(4), 1745–1761. https://doi.org/10.1021/acs.jcim.0c01204

Weakly Ionically Bound Thermosensitive Hyperbranched Polymers

Lee, H., Stryutsky, A., Mahmood, A.-U., Singh, A., Shevchenko, V. V., Yingling, Y. G., & Tsukruk, V. V. (2021), LANGMUIR, 37(9), 2913–2927. https://doi.org/10.1021/acs.langmuir.0c03487

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

Co-assembling Polysaccharide Nanocrystals and Nanofibers for Robust Chiral Iridescent Films

Xiong, R., Singh, A., Yu, S., Zhang, S., Lee, H., Yingling, Y. G., … Tsukruk, V. V. (2020), ACS Applied Materials & Interfaces, 7. https://doi.org/10.1021/acsami.0c08571

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, 27(10), 5597–5616. 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

Partially Fluorinated Copolymers as Oxygen Sensitive(19)F MRI Agents

Taylor, N. G., Chung, S. H., Kwansa, A. L., Johnson, R. R., III, Teator, A. J., Milliken, N. J. B., … Leibfarth, F. A. (2020), CHEMISTRY-A EUROPEAN JOURNAL, Vol. 26, pp. 9982–9990. https://doi.org/10.1002/chem.202001505

View all publications via NC State Libraries

View publications on Google Scholar

Grants

Collaborative Research: Probing Coordination Specificity of Metalloprotein Domains with Peptide-Polymer Amphiphile Self Assembly

(8/15/21 - 7/31/24)

×

Collaborative Research: Probing Coordination Specificity of Metalloprotein Domains with Peptide-Polymer Amphiphile Self Assembly

Sponsor:

Start Date: 8/15/21

End Date: 7/31/24

Abstract

The proposed research is based on the design of a supramolecular assemblies that will enable systematically and iteratively probing the impact of the proximity and orientation of metal coordinating moieties; this conformation is naturally provided by protein tertiary and quaternary structure. The proposed work will serve as a model system: peptides from native protein metal-binding sites will be synthesized and coupled to a hydrophobic polymer tail to drive the self-assembly into a nanostructure that recreates the natural binding site. The chemical versatility of polymers offers distinct advantages for the proposed studies since the length, pendant groups, and architecture can be varied independently. The complexity of the processes in such amphiphilic nanostructures calls for an iterative computational-experimental study, which represents the most efficient strategy for systematic investigations of complex nanomaterials. The ultimate goal of this experimental/computational research is to provide a fundamental understanding of inter-and intramolecular interactions that contribute to metal binding specificity, unlocking rules of metal ion homeostasis and providing insight into the design of proteins and nanomaterials with complex metal-binding profiles in order to design novel complex hierarchical nanostructures with tunable architectures

Close

Center for Lignocellulose Structure and Formation (CLSF)

(8/01/18 - 7/31/21)

×

Center for Lignocellulose Structure and Formation (CLSF)

Sponsor:

Start Date: 8/01/18

End Date: 7/31/21

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.

Close

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

(5/01/18 - 9/30/18)

×

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

Sponsor:

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.

Close

Heteroaggregation for Nanomanufacturing and Magnetic Alignment of Multifunctional Nanoparticles

(6/01/18 - 5/31/22)

×

Heteroaggregation for Nanomanufacturing and Magnetic Alignment of Multifunctional Nanoparticles

Sponsor:

Start Date: 6/01/18

End Date: 5/31/22

Abstract

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

Close

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

(8/01/17 - 7/31/21)

×

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

Sponsor:

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.

Close

Composite Packed-Bed Nanofiltration for High-throughput Desalination

(9/01/16 - 8/31/17)

×

Composite Packed-Bed Nanofiltration for High-throughput Desalination

Sponsor:

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.

Close

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

(11/30/-1 - 10/31/17)

×

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

Sponsor:

Start Date: 11/30/-1

End Date: 10/31/17

Abstract

Confidential

Close

Wetting of Patterned Silicon Surfaces

(1/01/14 - 8/01/14)

×

Wetting of Patterned Silicon Surfaces

Sponsor:

Start Date: 1/01/14

End Date: 8/01/14

Abstract

Modeling of solvent surface interactions.

Close

Center For Lignocellulose Structure and Formation

(8/01/14 - 7/31/20)

×

Center For Lignocellulose Structure and Formation

Sponsor:

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.

Close

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

(7/01/14 - 6/30/18)

×

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

Sponsor:

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.

Close