ADD Force Field for Sugars and Polyols: Predicting the Additivity of Protein-Osmolyte Interaction.

ABSTRACT: The protein-osmolyte interaction has been shown experimentally to follow an additive construct, where the individual osmolyte-backbone and osmolyte-side-chain interactions contribute to the overall conformational stability of proteins. Here, we computationally reconstruct this additive relation using molecular dynamics simulations, focusing on sugars and polyols, including sucrose and sorbitol, as model osmolytes. A new set of parameters (ADD) is developed for this purpose, using the individual Kirkwood-Buff integrals for sugar-backbone and sugar-side-chain interactions as target experimental data. We show that the ADD parameters can reproduce the additivity of protein-sugar interactions and correctly predict sucrose and sorbitol self-association and their interaction with water. The accur

SUBMITTER: Arsiccio A 

PROVIDER: S-EPMC7901642 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature