Computational Soft Matter

About Us

The research interests in our 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 bio-organic and bio-inorganic interfaces;
  • Molecular modeling of self-assembly and folding of DNA and RNA based materials;
  • Molecular dynamics simulations of interactions between nanoparticles and biopolymers;
  • Multiscale molecular modeling of polymer nanocomposites;
  • Three-dimensional structure prediction of proteins and nucleic acids;
  • Mechanisms of cellulose biosynthesis.
  • Soft Materials Informatics and applications of machine learning to soft materials design



Affiliations and Funding

  • NSF Triangle Materials Research Science and Engineering Center (MRSEC)
  • 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