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#Biophysics 🔬 #PhaseSeparation 🌊 #DrugDiscovery 💊
(6/6)

Bottom line: Partitioning is shaped by both small molecule–protein affinity and the complex interplay between the compounds and the condensate chemical environment. 💊 🎯 (5/6)

Applying MAPPS to different condensates reveals that protein sequence exerts selective pressure on small-molecule partitioning, highlighting a new layer of regulation. 🧩🧬 (4/6)

To make partitioning predictions more efficient, we develop MAPPS (Minimal Models for Prediction of small-molecule Partitioning into biomolecular condensateS). MAPPS reproduces atomistic partition coefficients in both model systems and LCD-based condensates. ⚡🖥️ (3/6)

Using atomistic molecular dynamics simulations, we uncover key physicochemical rules governing small-molecule partitioning into condensates. We find that hydrophobicity is a major determinant, but in more polar condensates, solubility becomes a stronger regulator of partitioning. (2/6)

Bottom line: Partitioning is shaped by both small molecule–protein affinity and the complex interplay between the compounds and the condensate chemical environment. 💊 🎯 4/4

Applying MAPPS to different condensates reveals that protein sequence exerts selective pressure on small-molecule partitioning, highlighting a new layer of regulation. 🧩🧬 3/4

To make partitioning predictions more efficient, we develop MAPPS (Minimal Models for Prediction of small-molecule Partitioning into biomolecular condensateS). MAPPS reproduces atomistic partition coefficients in both model systems and LCD-based condensates. ⚡🖥️ 2/4

Using atomistic molecular dynamics simulations, we uncover key physicochemical rules governing small-molecule partitioning into condensates. We find that hydrophobicity is a major determinant, but in more polar condensates, solubility becomes a stronger regulator of partitioning. 1/4