first passage fingerprints of water diffusion near glutamine surfaces

• DOI: 10.48550/arxiv.2003.12615
• Publication Date: 2020-01-01
• Authors: Roman Belousov; Ali Hassanali; Muhammad Nawaz Qa...; Muhammad Nawaz Qa...; Édgar Roldán
• Keywords: Protein Folding; 0303 health sciences; Condensed Matter - Mesoscale and Nanoscale Physics; Statistical Mechanics (cond-mat.stat-mech); Glutamine; Water; FOS: Physical sciences; Condensed Matter - Soft Condensed Matter; Molecular Dynamics Simulation; Diffusion; 03 medical and health sciences; Mesoscale and Nanoscale Physics (cond-mat.mes-hall); Soft Condensed Matter (cond-mat.soft); Condensed Matter - Statistical Mechanics

First-passage time statistics of water molecules carries information about their interaction with proteins. This information allows reconstruction of water’s space-dependent mobility near protein surfaces.