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

Controlled Organization of Inorganic Materials Using Biological Molecules for Activating Therapeutic Functionalities

Chandler, M., Minevich, B., Roark, B., Viard, M., Johnson, M. B., Rizvi, M. H., … Afonin, K. A. (2021), ACS APPLIED MATERIALS & INTERFACES, 8. https://doi.org/10.1021/acsami.1c09230

Insights into Structure and Aggregation Behavior of Elastin-like Polypeptide Coacervates: All-Atom Molecular Dynamics Simulations

Li, N. K., Xie, Y., & Yingling, Y. G. (2021), JOURNAL OF PHYSICAL CHEMISTRY B, 8. https://doi.org/10.1021/acs.jpcb.1c02822

Phenotypic effects of changes in the FTVTxK region of an Arabidopsis secondary wall cellulose synthase compared with results from analogous mutations in other isoforms

Burris, J. N., Makarem, M., Slabaugh, E., Chaves, A., Pierce, E. T., Lee, J., … Haigler, C. H. (2021), PLANT DIRECT, 5(8). https://doi.org/10.1002/pld3.335

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, 12(31), 35345–35353. 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

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Grants

REU site: Sustainable Materials Research with Data Science (MAT-DAT)

National Science Foundation (NSF)(4/01/22 - 3/31/25)

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REU site: Sustainable Materials Research with Data Science (MAT-DAT)

Sponsor: National Science Foundation (NSF)

Start Date: 4/01/22

End Date: 3/31/25

Abstract

The REU site: Materials Engineering with Data Science (MATDAT) at North Carolina State University focuses on an emergent intersection between materials science and engineering and data science, which are traditionally disparate fields. The demand by the materials community for data-driven research for the analysis, design and development of materials has grown in the past few years, motivating a new, interdisciplinary approach to materials education and research. We seek to introduce such training through an interdisciplinary materials and data science REU. Ten (10) participants classified as rising juniors and seniors from various academic backgrounds in the physical mathematical sciences, and engineering will be recruited to spend ten summer weeks of mentor-guided research experiences. Projects will integrate machine learning, informatics, statistical and mathematical methods, and other data science tools in experimental and computational-based materials discovery. A diverse cohort of participants will be recruited each year, leveraging established relationships with minority-serving institutions such as the University of Puerto Rico- Mayaguez and North Carolina Central University (NCCU), a historically black college, which is the collaborating institution of the NRT to attract students historically underrepresented in STEM disciplines. Additional recruitment efforts will focus on students enrolled in institutions with limited research opportunities. Students will be supported by state-of-the-art resources such as the Analytical Instrumentation Facility (AIF), computing facilities, laboratories, and the NCSU Hunt Library, which provides a number of data visualization and coding resources that are available to all participants. Research activities will be supported by training in data science tools, responsible code of conduct, ethics, and cultivate a safe and productive environment. A range of professional skills seminars complement technical training, increasing participant’s self-efficacy, engineering identities, problem-solving skills, literacy in other disciplines as related to data science, scientific communication, time management, and preparation for graduate studies. Exposing the students to relevant concepts and tools in data science through this REU program is aimed at encouraging them to pursue careers in STEM-related fields.

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

National Science Foundation (NSF)(8/15/21 - 7/31/24)

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

Sponsor: National Science Foundation (NSF)

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

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Science and Technologies for Phosphorus Sustainability (STEPS) Center

National Science Foundation (NSF)(10/01/21 - 9/30/26)

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Science and Technologies for Phosphorus Sustainability (STEPS) Center

Sponsor: National Science Foundation (NSF)

Start Date: 10/01/21

End Date: 9/30/26

Abstract

The Science and Technologies for Phosphorus Sustainability (STEPS) Center is a convergence research hub for addressing the fundamental challenges associated with phosphorus sustainability. The vision of STEPS is to develop new scientific and technological solutions to regulating, recovering and reusing phosphorus that can readily be adopted by society through fundamental research conducted by a broad, highly interdisciplinary team. Key outcomes include new atomic-level knowledge of phosphorus interactions with engineered and natural materials, new understanding of phosphorus mobility at industrial, farm, and landscape scales, and prioritization of best management practices and strategies drawn from diverse stakeholder perspectives. Ultimately, STEPS will provide new scientific understanding, enabling new technologies, and transformative improvements in phosphorus sustainability.

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Center for Lignocellulose Structure and Formation (CLSF)

US Dept. of Energy (DOE)(8/01/18 - 7/31/22)

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Center for Lignocellulose Structure and Formation (CLSF)

Sponsor: US Dept. of Energy (DOE)

Start Date: 8/01/18

End Date: 7/31/22

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 - 5/31/22)

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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: 5/31/22

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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