Quantum mechanics of proteins in explicit water: The role of plasmon-like solute-solvent interactions

摘要: Quantum-mechanical van der Waals dispersion interactions play an essential role in intraprotein and protein-water interactions-the two main factors affecting the structure dynamics of proteins water. Typically, these are only treated phenomenologically, via pairwise potential terms classical force fields. Here, we use explicit quantum-mechanical approach density-functional tight-binding combined with many-body formalism demonstrate relevance forces both to protein energetics interactions. In contrast commonly used approaches, effects substantially decrease relative stability native states absence Upon solvation, interaction counteracts this effect stabilizes conformations transition states. These observations arise from highly delocalized collective character interactions, suggesting a remarkable persistence electron correlation through aqueous environments providing basis for long-range mechanisms biomolecular systems.