Contact Information

Ruhong Zhou
RSM & Manager, Soft Matter Theory and Simulation
AAAS Fellow, APS Fellow
ruhongz at us ibm com      +1dash914dash945dash3591


Dr. Zhou is currently a Research Staff Scientist and Manager of Soft Matter Theory and Simulation, at IBM Research, as well as an Adjunct Professor at Department of Chemistry, Columbia University. He received his Ph.D. in Chemistry from Columbia University (with Prof. Bruce Berne) in 1997. His current research interests include development of novel algorithms for computational biology and bioinformatics, protein folding dynamics, protein-protein interaction, confined water and hydrophobicity, as well as protein-nanoparticle interactions (nanotoxicity/nanomedicine). He has published 140+ peer-reviewed papers and 20 patents, and delivered 150+ invited talks worldwide. He was part of the IBM Blue Gene team which won the 2009 National Medal on Technology. He also won the IBM Outstanding Technical Achievement Award (OTAA), the highest IBM technical award, in 2005, 2008 and 2012, and the DEC Award from American Chemical Society (ACS). He serves as Editor-in-Chief of Current Physical Chemistry, Editor of (Nature) Scientific Reports, Guest Editor for Nanoscale (2011), and Editorial Board Member of 5 other international journals. He sits on the Board of Directors of Telluride Science and Research Center (TSRC), and the Scientific Advisory Board of Center for Multiscale Theory and Simulation, University of Chicago. He was elected to AAAS Fellow and APS Fellow in 2011.

My Google Scholar Profile


Research Interests

The main research theme of my group is to understand the relationship between protein sequence, structure, and function, which is of fundamental importance in life science and the health care industry. We address important questions and problems in biophysics, structural biology, and biomolecular dynamics, using computational biology and bioinformatics approaches. In particular, we develop methodologies and techniques for molecular dynamics simulations with massively parallel supercomputers such as the IBM Blue Gene, and other high performance computing (HPC) platforms such as grid computing and cloud computing. The group pursues a broad but well grounded approach to leverage and expand upon our existing techniques for scientific and technological advancement.

The current research projects in my group include: (1). Development of novel methods for molecular dynamics and multi-scale modeling of complex biological systems. (2). Free energy perturbation (FEP) methods for large scale protein-protein, protein-ligand binding affinity predictions. (3) Influenza modeling with both statistical models using bioinformatics tools and physics-based models using molecular dynamics simulations. (4) Protein folding, misfolding, and aggregation with massively parallel molecular dynamics simulations. (5) Interactions of nanoparticles with proteins and related molecular mechanisms of nanotoxicity and nanomedicine.

Conferences, Workshops Organized/Chaired

Organizer, Session Chair, and Organizing Committee Member of: KITPC Program on Algorithms for Molecular Simulations, Beijing, June 2013; Telluride workshop on Hydrophobicity and Confined Water, Telluride, June 2012; 4th International Workshop on Interfacial Water (Shanghai Water2011), Shanghai, May 2011; Pacific Symposium on Biocomputing (PSB), Hawaii, January, 2011; CECAM Workshop on Protein Folding Dynamics, Lausaane, Switzerland, 2010; Pacific Symposium on Biocomputing (PSB), Hawaii, January, 2010; 2nd International Workshop on Water at Biological Interface, Hangzhou, China, October, 2008; 3rd US-Japan Conference on Protein Folding & Design, University of Pennsylvania, Philadelphia, May 2-6, 2005; 227th National ACS Meeting, Symposium on Interplay between Theory and Experiment on Biomolecules, Anaheim, CA, 2004; 2004 Emerging Technology Conference (EITC2004), Princeton, NJ; 225th National ACS Meeting, Symposium on Continuum Solvent Models for Biological Macromolecules, Orlando, 2003

Selected Papers (after 2000)
  • Y. Tu, M. Lv, P. Xiu, T. Huynh, M. Zhang, M. Castelli, Z. R. Liu, Q. Huang, C. H. Fan, H. P. Fang, and R. H. Zhou, Destructive Extraction of Phospholipids from E. Coli Membrane by a Graphene Nanosheet, Nature Nanotech. 8, 594-601, 2013

  • B. Dai, S. G. Kang, T. Huynh, H. Z. Lei, M. Castelli, J. Hu, Y. Zhang and R. H. Zhou, Salts Drive Controllable Multi-Layered Upright Assembly of Amyloid-like Peptides at Mica/Water Interface, Proc. Natl. Acad. Sci. 110, 8543-8548, 2013

  • S. G. Kang, G. Q. Zhou, P. Yang, Y. Liu, B. Y. Sun, T. Huynh, H. Meng, L. Zhao, G. M. Xing, C. Y. Chen, Y. L. Zhao, R. H. Zhou, Molecular Mechanism of Pancreatic Tumor Metastases Inhibition by Metallofullerenol Gd@C82(OH)22: Implication for de novo Design of Nanomedicine, Proc. Natl. Acad. Sci., 109, 15431-15436, 2012 (featured article)

  • L. Cong, R. H. Zhou, Y. C. Kuo, M. Cunniff, and F. Zhang, Comprehensive Interrogation of Natural TALE DNA Binding Modules and Transcriptional Repressor Domains, Nature Commun. 3, 968, 2012

  • P. Das, J. A. King, and R. H. Zhou, Aggregation of Partially Folded gamma-Crystallin Associated with Human Cataracts via Domain Swapping at the C-terminal beta-strands, Proc. Natl. Acad. Sci. 108, 10514-10519, 2011 (featured article)

  • C. Ge, J. F. Du, L. Zhao, L. Wang, Y. Liu, D. H. Li, Y. Yang, R. H. Zhou, Y. L. Zhao, Z. F. Chai, C. Y. Chen, Binding of human serum proteins on single-wall carbon nanotubes reduces cytotoxicity, Proc. Natl. Acad. Sci, 108, 16968-16973, 2011 (featured article)

  • Y. Tu, P. Xiu, R. Wan, J. Hu, R. H. Zhou and H. Fang, Water-mediated signal multiplication with Y-shaped carbon nanotubes, Proc. Natl. Acad. Sci. 106, 18120-18124, 2009

  • L. Hua, R. H. Zhou, D. Thirumalai, B. J. Berne, Urea denaturation by stronger dispersion interactions with proteins than water implies a 2-stage unfolding, Proc. Natl. Acad. Sci., 105, 16928-16933, 2008

  • J. Li, X. Gong, H. Lu, D. Li, H. Fang and R. H. Zhou, Electrostatic Gating of a Nanometer Water Channel, Proc. Natl. Acad. Sci., 104, 3687-3692, 2007

  • R. H. Zhou, M. Eleftheriou, A. K. Royyuru, B. J. Berne, Destruction of long-range interactions by a single mutation in lysozyme, Proc. Natl. Acad. Sci., 104, 5824-5829, 2007

  • P. Liu, X. Huang, R. H. Zhou and B. J. Berne, Observation of a Dewetting Transition in the Collapse of the Melittin Tetramer, Nature, 437, 159-162, 2005

  • R. H. Zhou, X. Huang, C. Margulius and B. J. Berne, Hydrophobic Collapse in Multi-domain Protein Folding, Science, 305, 1605-1609, 2004

  • R. H. Zhou, Trp-cage: Folding Free Energy Landscape in Explicit Water, Proc. Natl. Acad. Sci.,100, 13280-13285, 2003

  • R. H. Zhou and B. J. Berne, Can a continuum solvent model reproduce the free energy landscape of a beta-hairpin folding in water?, Proc. Natl. Acad. Sci. 99, 12777-12782, 2002

  • R. H. Zhou, B. J. Berne and R. Germain, Free energy landscape of a beta-hairpin folding in explicit water, Proc. Natl. Acad. Sci. 98, 14931-14936, 2001