(63w) Multiscale Simulation of Proteins Motion in the Microchannel | AIChE

(63w) Multiscale Simulation of Proteins Motion in the Microchannel


Samieegohar, M. - Presenter, Lamar University
Wei, T., Lamar University
Protein adsorption is an important phenomenon, which plays a prominent role in chemical, industrial and medical areas. In this work, the dynamic behavior of the egg-white lysozyme has been investigated in a micro-channel with a multiscale modeling approach. The Molecular Dynamic simulation, free energy computation and Langevion Dynamics (LD) simulations have been combined to study lysozyme adsorption process on Au (111) surface. The gold surface has strong attraction to proteins. The protein-surface adsorption or desorption free energies is calculated. From the case studies of LD simulations, the surface has effects on the protein dynamic adsorption process. By the comparison of LD, MD and the experiments, the time step is concluded as an important factor to study protein adsorption behavior at the water-surface interface. Fine time step at the scale of 1 picosecond is necessary to provide enough accuracy to resolve proteins’ dynamics trajectories.