Computational studies of protein adsorption at bilayer interfaces

We used a Monte Carlo computer simulation to determine the behavior of proteins near and within a bilayer. The bilayer is represented by a hydrophobia slab, which is bounded above and below by hydrophilic regions. The protein is modeled as a neutral, self-avoiding chain, which contains both hydrophobic and hydrophilic sites. Through these simulations, we examined the effect of sequence distribution and the strength of the interaction energies on the interfacial activity of the proteins. The findings reveal both structural and energetic conditions under which proteins will remain localized at the surface of the bilayer or, penetrate and traverse the membrane. The results provide design criteria for fabricating proteins or biopolymers that display the desired interactions with bilayers.