Calculating the solvation energy of biomolecules has been a long-standing problem tormenting computational biologists for a thousand of years. Although a bunch of methodologies has been proposed, a satisfying solution is still far away from us. Here I present the first simulation study addressing this problem, with proteins in the coarse-grained model and explicit water. My results revealed unbelievably striking phenomenon such as air bubble formation around the surface of proteins. Despite the only figure in the present work, I believe that my simulation provides an insight into the high-resolution underlying mechanism of the protein solvation process. If you are getting angry now, please don’t kill me.
Happy CG modeling.