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 h ydrophobic slab, which is bounded above and below by hydrophilic regio ns. The protein is modeled as a neutral, self-avoiding chain, which co ntains both hydrophobic and hydrophilic sites. Through these simulatio ns, we examined the effect of sequence distribution and the strength o f the interaction energies on the interfacial activity of the proteins . The findings reveal both structural and energetic conditions under w hich proteins will remain localized at the surface of the bilayer or, penetrate and traverse the membrane. The results provide design criter ia for fabricating proteins or biopolymers that display the desired in teractions with bilayers.