Title: Biomolecule detection through openings in materials

Abstract

Nanometer-sized openings, known as nanopores, in materials can electrophoretically drive biopolymers, such as DNA, RNA, and proteins through. The passage, known as translocation, of these biomolecules gives rise to distinct current signals that can be used to detect the length, type, and sequence of the biomolecules. These measurable current signals can be of ionic and/or electronic nature. With the aid of computer simulations at various spatiotemporal scales, we have modelled nanopores and the process of biopolymer translocation. Starting from the very basic level of molecular interactions, we move up to the calculation of the DNA-specific electronic conductance across functionalized electrodes embedded in nanopores, the characteristics of two-dimensional nanopores detecting proteins and the respective ionic current signals, as well as the dynamics and statistics of polymers threading nanopores in an electrolyte solution. These modeling steps provide essential information on the interplay of the analyte, material, and solvent on the biosensitivity of nanopores towards an ultra-fast, cheap, and real-time sequencing.