Theoretical and Computational Biophysics Group
3115 Beckman Institute
University of Illinois at Urbana-Champaign
405 N. Mathews
Urbana, IL 61801

Home Department: Physics 

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Google scholar profile 


Office phone: +1 (217) 244-5883

This page was last updated on June 29 2016 and will not be further updated. For more updates, please go to .


Research Interests

Modeling of immature virus capsids

TCBG announcement
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NVIDIA blog, 部落格, and news
News releases: Beckman Institute, NSF News, EurekAlert!,, ScienceDaily, HPCwire
VR video featured in Chemical and Engineering News
Interaction between influenza virus A and lung surfactant proteins



  1. Elucidation of Lipid Binding Sites on Lung Surfactant Protein A Using X-ray Crystallography, Mutagenesis, and Molecular Dynamics Simulations
  2. Boon Chong Goh, Huixing Wu, Michael J. Rynkiewicz, Klaus Schulten, Barbara A. Seaton, and Francis X. McCormack. Biochemistry (In press)

  3. Computational Methodologies for Real-space Structural Refinement of Large Macromolecular Complexes
  4. Boon Chong Goh*, Jodi A. Hadden*, Rafael C. Bernardi, Abhishek Singharoy, Ryan McGreevy, Till Rudack, C. Keith Cassidy, and Klaus Schulten. Annual Review of Biophysics (In press)

  5. All-atom Molecular Dynamics of Virus Capsids as Drug Targets
  6. Juan R. Perilla, Jodi A. Hadden, Boon Chong Goh, Christopher G. Mayne, and Klaus Schulten. Journal of Physical Chemistry Letters, 7:1836-1844, 2016
    Cover article

  7. Contributions of charged residues in structurally dynamic capsid surface loops to Rous sarcoma virus assembly
  8. Katrina J. Heyrana, Boon Chong Goh, Juan R. Perilla, Tam-Linh N. Nguyen, Matthew R. England, Maria C. Bewley, Klaus Schulten, and Rebecca C. Craven Journal of Virology, 90:5700-5714, 2016
    Cover article

  9. Atomic Detail Visualization of Photosynthetic Membranes with GPU-Accelerated Ray Tracing
  10. JE Stone, M Sener, KL Vandivort, A Barragan, A Singharoy, I Teo, JV Ribeiro, B Isralewitz, B Liu, BC Goh, JC Phillips, C MacGregor-Chatwin, M Johnson, LF Kourkoutis, C Neil Hunter, Klaus Schulten Parallel Computing 55:17-27, 2016
    Top 10 most downloaded articles as of April 2016

  11. Chemical Visualization of Human Pathogens : The Retroviral Capsids
  12. Juan R. Perilla*, Boon Chong Goh*, John Stone, and Klaus Schulten, Proceedings of the International Conference on High Performance Computing, Networking, Storage and Analysis, SC'15. ACM/IEEE Press, 2015

  13. Atomic Modeling of an Immature Retroviral Lattice Using Molecular Dynamics and Mutagenesis
  14. Boon Chong Goh*, Juan R. Perilla*, Matthew R. England, Katrina J. Heyrana, Rebecca C. Craven, and Klaus Schulten, Structure, 23:1414-1425, 2015

  15. Molecular dynamics simulations of large macromolecular complexes
  16. JR Perilla, BC Goh, CK Cassidy, B Liu , RC Bernardi, T Rudack, H Yu, Z Wu, and K Schulten, Current Opinion in Structural Biology, 31:64-74, 2015
    Top 10 most downloaded articles as of Aug 2015

  17. Visualization of Energy Conversion Processes in a Light Harvesting Organelle at Atomic Detail
  18. M Sener, JE Stone, A Barragan, A Singharoy, I Teo, KL Vandivort, B Isralewitz, B Liu, BC Goh, JC Phillips, LF Kourkoutis, CN Hunter, and K Schulten, Proceedings of the International Conference on High Performance Computing, Networking, Storage and Analysis, SC'14. IEEE Press, 2014

  19. Molecular Mechanisms of Inhibition of Influenza by Surfactant Protein D Revealed by Large-Scale Molecular Dynamics Simulation
  20. Boon Chong Goh, Michael J. Rynkiewicz, Tanya R. Cafarella, Mitchell R. White, Kevan L. Hartshorn, Kimberly Allen, Erika C. Crouch, Oliviana Calin, Peter H. Seeberger, Klaus Schulten, and Barbara A. Seaton, Biochemistry, 52:8527-8538, 2013
    Featured in the book Glycobiology and Human Diseases on page 101-105.

  21. The Mechanism of Antiparallel β-sheet Formation based on Conditioned Self-Avoiding Walk
  22. Boon Chong Goh, Hon Wai Leong, Xiaohui Qu and Lock Yue Chew, European Physical Journal E, 35:27, 2012
    Cover article


  • Computational Modeling of the Immature Retroviral Lattice
  •     Biophysical Society 60th Annual Meeting, 2016, Los Angeles, California (poster)
        Structural Biology Related to HIV/AIDS, 2015, Bethesda, Maryland (abtract selected for talk)
        Beckman Institute Graduate Student Seminar, 2015, Urbana, Illinois (talk)
        Annual Meeting of the Pittsburgh Center for HIV Protein Interactions, 2015, Pittsburgh, Pennsylvania (poster)
        Bioinformatics Institute Seminar, 2015, A*STAR, Singapore (invited talk)
        Physics and Applied Physics Seminar, 2015, Nanyang Technological University, Singapore (talk)
        Capsid club seminar, 2014, Indiana University, Indiana (invited talk)
        Structural Biology Related to HIV/AIDS, 2014, Bethesda, Maryland (poster)
        CPLC/BIOP Graduate Student/Postdoc Symposium, 2014, Urbana, Illinois (talk)
        Annual Postdoctoral Research Symposium, 2014, Urbana, Illinois (poster)

  • Development of Antibody-Like Binders for Rapid Ebola Infection Screening Guided by Computer-Aided Design and Biomolecular Simulations
  •     Targeting Ebola - Recent Advances and Strategies, 2015, Institut Pasteur, Paris (poster)

  • Unraveling the Dual Role of Surfactant Protein A at Atomistic Detail
  •     Biophysical Society 59th Annual Meeting, 2015, Baltimore, Maryland (poster)
        Frontiers in Membrane Protein Structural Dynamics, 2014, Chicago, Illinois (poster)

  • Capsid-locking Mechanism in the Maturation of a T=4 Virus
  •     XXIII Biennial Conference on Phage/Virus Assembly, 2013, Lake Arrowhead, California (poster)

  • Mechanism of Interaction between Lung Surfactant Protein-D and Influenza A Virus Hemagglutinin
  •     Biophysical Society 57th Annual Meeting, 2013, Philadelphia, Pennsylvania (poster)
        Biophysical Society 56th Annual Meeting, 2012, San Diego, California (poster)

Awards and Honors

Online tutorials

  • Case study: Satellite Tobacco Mosaic Virus Explore the interesting properties of a simple virus.
  • VMD image making tutorial (video) (required files [.vmd, 24k]).
    This online tutorial shows the techniques to render a beautiful scientific figure.

  • Interactive MDFF Online Tutorial (video) (required tutorial files [.tar.gz, 2.9M] [.zip, 536K], individual files).
    This online tutorial shows a step-by-step guide to performing an interactive MDFF calculation.