MSS Seminar@Kyoto #14

Date

  • March 8, 2010(Mon.)13:30〜15:00

Place

Lecturer:

Prof. Radhakrishnan, R (Dept. of Bioengineering, University of Pennsylvania)

Title:

Mesoscale Modeling of Functionalized Nanocarriers: Thermodynamic and Hydrodynamic Perspective

Abstract

Targeted nanocarrier drug delivery holds promise for personalized medicine, but its optimization requires an accurate description of the interaction of the nanocarrier with cells mediated by receptor-ligand interactions and subject to hydrodynamic regimes. We will describe our computational approach for modeling protein-mediated attachment of functionalized nanocarriers as well as the energy landscapes and hydrodynamic interations in nanocarrier binding to cell surfaces. The method consists of employing flat histogram methods for defining the free energy landscape, and fluctuating hydrodynamics for quantifying the hydrodynamic interactions. From a biological standpoint, we describe the importance of accounting for the rotational entropy loss upon binding and the effect of flexure and bond fluctuations in receptor-ligand interactions in the accurate prediction of binding affinities of nanocarriers to cells.

Collaborating authors: Dr. Jin Liu, Dr. Uma Balakrishnan, Dr. Neeraj Agrawal, Professor. David Eckmann, Professor P. Ayyaswamy