Enhancing Structure Prediction and Design of Soluble and Membrane Proteins with Explicit Solvent-Protein Interactions (Structure)

Lai et al. present a method to improve atomic-level modeling of protein structures and binding by efficiently predicting protein-solvent molecule interactions. The approach recapitulated mutational effects on protein binding, modeled solvated cavities from distant homologs, and buried solvent networks in membrane proteins with unprecedented accuracy.