Abstract: ​Nanoscale particles have become promising materials in various biomedical applications, however, in order to stimulate and facilitate these applications, there is an urgent need for a better understanding of their biological effects and underlying physics. In this talk, I will discuss some of our recent works, mostly molecular modelling, at bio-nano interface and their underlying molecular mechanism. We show that carbon-based nanoparticles (carbon nanotubes, graphene nanosheets, and fullerenes) can interact and disrupt the structures and functions of many important proteins. The hydrophobic interactions between the carbon nanotubes and hydrophobic residues, particularly aromatic residues through the so-called π-π stacking interactions, are found to play key roles. Meanwhile, metallofullerenol Gd@C82(OH)22 is found to inhibit tumour growth and metastases with both experimental and theoretical approaches. Graphene and graphene oxide (GO) nanosheets show strong destructive interactions to ​E. coli cell membranes (antibacterial activity) with unique molecular mechanisms, while PEGylated GO nanosheets stimulate potent cytokine responses in peritoneal macrophages. On the other hand, GO nanosheets also show a strong supportive role in enzyme immobilisation such as lipases through lid opening. In particular, the lid opening is assisted by lipase’s sophisticated interaction with GO, which allows the adsorbed lipase to enhance its enzyme activity. The lipase enzymatic activity can be further optimized through fine tuning of the GO surface hydrophobicity. These findings might provide a better understanding the underlying physics at bio-nano interface, with implications in future ​de novo​ nanomedicine design.

Biographical Sketch: ​Ruhong Zhou, AAAS Fellow, APS Fellow, is currently a Distinguished Research Staff Member and Manager of Soft Matter Science, IBM Healthcare and Life Science Research, and an Adjunct Professor at Department of Chemistry, Columbia University. He received his Ph.D. with Prof. Bruce Berne in chemistry from Columbia University in 1997. He joined IBM Research in 2000, after spending two and a half years working with Prof. Richard Friesner (Columbia Univ) and Prof. William Jorgensen (Yale Univ) on polarizable force fields. He has authored and co-authored 240 journal publications (including 29 in Cell, Science, Nature, Nature subjournals and PNAS), and 26 patents, delivered 200+ invited talks at major conferences and universities worldwide, and chaired and co-chaired many conferences in computational biology, computational chemistry, and biophysics fields. He is part of the IBM Blue Gene team who won the 2009 National Medal on Technology and Innovation. He has won the IBM Outstanding Technical Achievement Award (OTAA) in 2018, 2016, 2014, 2008 and 2005; IBM Outstanding Innovation Award in 2015 and 2012; Columbia University Hammett Award (for best graduates); and American Chemical Society DEC Award on Computational Chemistry. He is Editor-in-Chief of Current Physical Chemistry, Guest Editor of Nanoscale, Editor of (Nature) Scientific Reports, and Editorial Board Member of six other international journals. He also serves as Board of Directors, Telluride Science Research Center (TSRC), and Scientific Advisory Board, Center for Multiscale Theory and Simulation, University of Chicago. He was elected to AAAS Fellow (American Association of Advancement of Science) and APS Fellow (American Physical Society) in 2011, and IBM Distinguished Research Staff Member (DRSM) in 2014.