I have come across papers where protein adsorption is studied using molecular dynamics simulations on HAP 001 face. I would like to know if OH of HAP is involved in interactions with protein residues? Are these interactions mediated through the hydrogen or oxygen of OH group of HAP? Should the protein be placed on HAP interface facing the hydrogens of OH up or facing down?
First of all the gravitational force (or some charge to attract since the H-bond is quite easy to break) should deposit protein onto the surface in order H-bonding to take place in the adsorption process (water should be expelled from the interaction interface). The orientation of H of OH does not play much of the role since OH group is free to rotate around the second O bond. H-bond doesn't differentiate between OH-O and HO-H, but H of OH group can easily bond other elements or atom groups while O of OH group can bond only other H.
It is difficult to realize the exact problem you are wondering for here due o lack of system information and paper reference. I have calculated the absorption mechanism of proteins in case of metalloprotein hybrid complex using the active site distribution and coverage coefficient for catalytic property. So, to say something about the role of any functional group in protein system, we need some pre-idea about the exact system under study.
- Badges
- Science topic