We investigate the role of water in the hydrophobic cavity-ligand recognition process. Using a prototypical model of hydrophobic cavity hydrated along with a spherical hydrophobic ligand, we show that water molecules undergo dewetting transition in the recognition cavity.  We quantify the relative contribution of water occupancy in an optimised reaction coordinate involving cavity-ligand separation and water occupancy. Finally we quantitatively map the full recognition process of ligand by the cavity through multiple intermediates within the framework of a compre-<br/>hensive Markov state Model. We characterise the stationary population of key macro states and subsequently connect them via transition path theory, thereby illustrating the key pathways leading to recognition process. Overall, the work provides a quantitative assessment of the crucial role that water plays in facilitating the molecular recognition process.

Investigation of water-mediated recognition of hydrophobic cavity and ligand

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.