Computational Soft Matter

About Us

Research interests in Yingling group are focused on the development of advanced computational models and novel algorithms for multiscale molecular modeling of various processes in composite, soft and biological materials. Specifically, we 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.

  • Large scale molecular dynamics simulations of processes at bio-organic and bio-inorganic surfaces and interfaces;
  • Molecular modeling of self-assembly and folding of DNA and RNA based materials;
  • Design and self-assembly of nanoparticles;
  • Properties of polymer nanocomposites;
  • Three-dimensional structure prediction of proteins and nucleic acids;
  • In silico materials characterization: mechanical properties, DMA, optical properties, chemical stability, morphological diagram, effect of environment, role of additives, plasticizers, antioxidants and impurities
  • Materials Informatics and applications of machine learning to soft materials design
  • Development of novel methods, software codes and workflows to validate and speed up simulations and implement novel techniques, automation, and machine learning
  • Research funded by industry and government research agencies



Affiliations and Funding

  • DOE EFRC Center for Lignocellulose Structure and Formation (CLSF)
  • NCSU Center for High Performance Simulations (CHIPS)
  • Nano@NCSU
  • National Science Foundation, Directorate of Engineering
  • National Science Foundation, Division of Materials Research
  • US Department of Energy,Office of Basic Energy Sciences
  • Eastman Chemical