Computational Bioengineering

We combine the density functional theory (DFT) method and non-equilibrium Green’s function (NEGF) formalism and molecular dynamics (MD) simulations, approach to understand and compute the quantum transport properties and interactions of bio-molecules with solid nanopores, nanogaps, and nanochannels (scheme 1). To be more specific, we are focused on two types of problems:

1. Detection of bio-molecules such as DNA and protein with solid materials: We perform DFT simulations to check the interaction of bio-molecules with solid nanopores, nanogaps, and nanochannels and then combined DFT and NEGF approaches to compute quantum transport properties such as electric quantum conductance and tunneling current as well as transverse current for the individual detection of bio-molecules (specifically DNA and protein molecules).

2. MD simulations to generate trajectories and real-time detection of ssDNA and dsDNA while translocating through the nanopore and nanogaps. This is an interesting area where long strands of DNA or protein can be sequenced. You can read our recent articles here and more in publications: [total publications in this area 16]