Investigation of water-mediated intermolecular interactions with the adaptive resolution simulation technique

We use the adaptive resolution simulation (AdResS) technique to estimate the region in space where water-mediated effects in molecule–molecule interactions are relevant. AdResS is employed to identify the region around the solute (solvation shell) where the atomistic details of the hydrogen bonding network are relevant while outside water plays the role of a thermodynamic bath that can be described at simplified macroscopic level. The consequence is that for the interaction of two solutes the intermolecular distance at which water mediated effects start to be relevant is represented by the sum of the radii of the two respective solvation shells identified via AdResS. The hypothesis formulated above will be proven by calculating the solute-solute potential of mean force for different solutes. As test molecules we use amino acids derived from fragments of the FCHo2-F-BAR domain protein; this choice stems from the fact that the current results, beside proving the technical capability of AdResS in this context, may provide data for future actual coarse-grained models.

• Publication year

  2021

• Venue

  Journal of Physics: Condensed Matter

• Publication date

  2021-09-24

• Fields of study

  Medicine, Physics, Chemistry

• Identifiers
  DOI 10.1088/1361-648X/ac29e2PMID 34560676
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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