Molecular dynamics simulation of the enhancement of cobra cardiotoxin and E6 proteinbinding on mixed self-assembled monolayer molecules

Abstract

Molecular dynamics simulations are performed onn-alkinethiol self-assembled monolayers (SAMs) and their mixture on a gold surface so thatthe orientations of the binding of cobra cardiotoxin and E6 protein molecules can beselected using the mixing ratio of CH3-terminated SAMs with different chain lengths.The simulations suggest that a SAM surface with different mixing ratios mayprovide a possible platform for aligning protein molecules with a desired orientationand for enhancing the binding energy of the protein on the designed surface.