Protein-surface interactions molecular simulation

Latour B-A Molecular simulation of protein-surface interactions benefits, problems, solutions, and future directions. Biointerphases 3 PC2—FC12, 2008 (Review). 

It has been also indicated experimentally that ectoine enhances the thermodynamic stabilities of their folded (native) structures [24c]. This observation has been explained by the preferential exclusion model, which states that CS molecules are expelled from the protein surface [28,29] and the growth of the preferential exclusion corresponds with the increase of excess chemical potential of the protein [28,29]. In fact, onr previous MD simulation also indicated numerically that ectoine molecnles are preferentially excluded near the CI2 surface [39]. Thus, to understand how CS molecnles interact microscopically with proteins, and whether the addition of CS might indirectly stabilize them irrespective of their molecular properties, the hydration strnctnres have been studied not only for CI2 but also for a smaller... 

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