Molecular Dynamics simulations of nanoscale sensors

Speaker: James Wilson (UIUC)
Date: Wednesday, 2 December 2015, 17:00-18:30
Session: Molecular Dynamics II
Talk type: Extra talk (30 min)

Abstract: Nanoscale devices that detect and analyze biomolecules are becoming more practical and widespread. Yet, because of their small size, it is difficult to use experimental techniques to determine the exact mechanism underlying their ability to discriminate between molecules. Molecular Dynamics simulations can be used to examine the microscopic structure of biomolecules in contact with a nanosensor; a feat that would be impossible using purely experimental approaches. Our group has been using high-performance computing to characterize the detection principle of several nanopore sensors of DNA sequence. In this talk, I will discuss our recent applications of the molecular dynamics approach for the development of graphene nanopores for protein sequencing and silica nanopores for the detection of DNA’s epigenetic modifications.