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Bioengineering Seminar Series: Jana Shen
Friday, October 18, 2013
9:00 a.m.-10:00 a.m.
Pepco Room, Jeong H. Kim Engineering Building
For More Information:
Yu Chen
yuchen@umd.edu
In Silico Tools for Development of pH-Controlled Nanomaterials from Surfactants and Peptides
Jana Shen
Associate Professor
Co-director, Computer-Aided Drug Design Center
Department of Pharmaceutical Sciences
School of Pharmacy
University of Maryland, Baltimore
Development of self-assembling nanomaterials that respond to change in pH conditions in vivo may lead to novel diagnostic tools or therapeutic vehicles. One example is for cancer treatment, as tumor site has an acidic microenvironment as compared to the blood stream. Currently, the discovery of stimuli-responsive materials is often serendipitous, requiring the synthesis and characterization of large libraries of molecules. In this talk I will highlight our recent progress in the development and application of new simulation tools to enable quantitative prediction and atomically detailed elucidation of pH-controlled self-assembly and phase transition of surfactant- and peptide-based systems. Following a brief introduction to our newest development of the continuous constant pH molecular dynamics (CpHMD) technique, two in silico application studies will be discussed. In the first study, fatty acids are self-assembled into bilayer and micelle in a pH-dependent manner, in quantitative agreement with experiment. In the second study, the transition pH and its sequence dependence were accurately predicted for the self-assembly of a beta-sheet, which are attached to alkyl chains to form nanofiber. These studies suggest that CpHMD simulations are emerging as a useful tool for accelerating the development of pH-responsive nanomaterials.
This Event is For: Graduate • Faculty • Post-Docs
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