Gaurav Arya

Professor in the Thomas Lord Department of Mechanical Engineering and Materials Science

My research laboratory uses physics-based computational tools to provide fundamental, molecular-level understanding of a diverse range of biological and soft-material systems, with the aim of discovering new phenomena and developing new technologies. The methods we use or develop are largely based on statistical mechanics, molecular modeling and simulations, stochastic dynamics, coarse-graining, bioinformatics, machine learning, and polymer/colloidal physics. Our current research interests fall within four main themes: genome organization and regulation; polymer-nanoparticle composites; viral-DNA-packaging; and DNA nanotechnology. Please visit our website for more details about each of these research projects.

Appointments and Affiliations

  • Professor in the Thomas Lord Department of Mechanical Engineering and Materials Science
  • Professor of Chemistry

Contact Information

  • Office Location: 144 Hudson Hall, Box 90300, Duke University, Durham, NC 27708
  • Office Phone: +1 919 660 5435
  • Email Address:
  • Websites:


  • B.Tech. Indian Institute of Technology, Delhi (India), 1998
  • Ph.D. University of Notre Dame, 2003
  • Princeton University, 2005
  • New York University, 2007

Research Interests

Molecular modeling, molecular simulations, statistical mechanics, coarse-graining, machine learning, polymer and colloidal physics, polymer-nanoparticle composites, chromatin biophysics, DNA nanotechnology, viral DNA packaging, single-molecule force spectroscopy, nanoscale transport

Courses Taught

  • MSEG 591: Independent Study
  • ME 582: Applications in Data and Materials Science
  • ME 560S: Materials Science and Engineering Seminar
  • ME 555: Advanced Topics in Mechanical Engineering
  • ME 490: Special Topics in Mechanical Engineering
  • ME 419: Molecular Modeling of Soft Matter
  • EGR 201L: Mechanics of Solids
  • COMPSCI 583: Applications in Data and Materials Science
  • BME 792: Continuation of Graduate Independent Study
  • BME 791: Graduate Independent Study
  • BME 494: Projects in Biomedical Engineering (GE)
  • BME 493: Projects in Biomedical Engineering (GE)

In the News

Representative Publications

  • Pfeifer, Wolfgang G., Chao-Min Huang, Michael G. Poirier, Gaurav Arya, and Carlos E. Castro. “Versatile computer-aided design of free-form DNA nanostructures and assemblies.” Science Advances 9, no. 30 (July 2023): eadi0697.
  • Zhou, Yilong, and Gaurav Arya. “Discovery of two-dimensional binary nanoparticle superlattices using global Monte Carlo optimization.” Nature Communications 13, no. 1 (December 2022): 7976.
  • Lee, Brian Hyun-Jong, Nicholas A. Kotov, and Gaurav Arya. “Reconfigurable Chirality of DNA-Bridged Nanorod Dimers.” ACS Nano 15, no. 8 (August 2021): 13547–58.
  • Pajak, Joshua, Erik Dill, Emilio Reyes-Aldrete, Mark A. White, Brian A. Kelch, Paul J. Jardine, Gaurav Arya, and Marc C. Morais. “Atomistic basis of force generation, translocation, and coordination in a viral genome packaging motor.” Nucleic Acids Research 49, no. 11 (June 2021): 6474–88.
  • Pajak, Joshua, Rockney Atz, Brendan J. Hilbert, Marc C. Morais, Brian A. Kelch, Paul J. Jardine, and Gaurav Arya. “Viral packaging ATPases utilize a glutamate switch to couple ATPase activity and DNA translocation.” Proceedings of the National Academy of Sciences of the United States of America 118, no. 17 (April 2021): e2024928118.
  • Lee, Brian Hyun-Jong, and Gaurav Arya. “Analytical van der Waals interaction potential for faceted nanoparticles.” Nanoscale Horizons 5, no. 12 (December 2020): 1628–42.
  • Deluca, M., Z. Shi, C. E. Castro, and G. Arya. “Dynamic DNA nanotechnology: Toward functional nanoscale devices.” Nanoscale Horizons 5, no. 2 (February 1, 2020): 182–201.
  • Tang, Tsung-Yeh, Yilong Zhou, and Gaurav Arya. “Interfacial Assembly of Tunable Anisotropic Nanoparticle Architectures.” ACS Nano 13, no. 4 (April 2019): 4111–23.
  • Kilic, Sinan, Suren Felekyan, Olga Doroshenko, Iuliia Boichenko, Mykola Dimura, Hayk Vardanyan, Louise C. Bryan, Gaurav Arya, Claus A. M. Seidel, and Beat Fierz. “Single-molecule FRET reveals multiscale chromatin dynamics modulated by HP1α.” Nature Communications 9, no. 1 (January 2018): 235.
  • Shi, Ze, Carlos E. Castro, and Gaurav Arya. “Conformational Dynamics of Mechanically Compliant DNA Nanostructures from Coarse-Grained Molecular Dynamics Simulations.” ACS Nano 11, no. 5 (May 2017): 4617–30.