An insight to carbon nanotubes and biological structure interactions through molecular dynamics simulations

• Grant number: 12/24070-5
• Support Opportunities: Scholarships abroad - Research Internship - Doctorate
• Start date: April 29, 2013
• End date: March 28, 2014
• Field of knowledge: Physical Sciences and Mathematics - Physics
• Principal Investigator: Valtencir Zucolotto
• Grantee: Lilian Maria Pessôa da Cruz Centurion
• Supervisor: Mark S. P. Sansom
• Host Institution: Instituto de Física de São Carlos (IFSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
• Institution abroad: University of Oxford, England
• Associated to the scholarship: 10/08242-5 - Interaction between carbon nanotubes and nanometric and biological systems: experimental and computational insights, BP.DR

Abstract

Manipulation of nanomaterials and their application in the biological environment have become one of the most promising areas of medical research in the past few years. These nanostructures have potential to be used as drug or gene carriers and agents for hyperthermia, phototherapy, cellular imaging and selective cell killing. The development of nanomedicine as a diagnostic and therapeutic tool raises the need to understand toxic effects originating from the contact between nanoparticles and cells or biological molecules. Elucidating these interactions is crucial for the safe implementation of nano-objects as medicine. Among the techniques available to nanotoxicology, molecular dynamics (MD) simulations stand out as the one that can provide detailed information at the molecular level, which can lead to design optimization of the nanomaterials and increase the safety of nanostructure-based theranostics. In this project, we aim to perform MD simulation studies of the interactions of carbonaceous nanosized objects with lipid bilayer membranes. Experiments involving functionalized carbon nanotubes will be run to enable comparisons with work previously developed in our group through membrane modelling with Langmuir films. The information obtained from these simulations will help to understand the biophysicochemical environment that determines these nano-bio interfaces and develop safer and more efficient applications for these carbon derivatives. (AU)