2021/11/14 by Jayashrita Debnath, Michele Parrinello, Debnath, Jayashrita +1
Biochemistry, Genetics and Molecular Biology · Chemical Engineering · Chemistry · Physics and Astronomy · #Biological Physics (physics.bio-ph) #Chemical Physics (physics.chem-ph) #Electrochemical Analysis and Applications #FOS: Physical sciences #Ionic liquids properties and applications #Protein Structure and Dynamics #Spectroscopy and Quantum Chemical Studies #Statistical Mechanics (cond-mat.stat-mech)
paper · pdf · doi:10.48550/arxiv.2111.07300
openalex publication_date 2021/11/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The long timescale associated with ligand residence times renders their\ncomputation challenging. Therefore, the influence of factors like solvation and\nsteric hindrance on residence times are not fully understood. Here, we\ndemonstrate in a set of model host-guest systems that the recently developed\nGaussian Mixture Based Enhanced Sampling allows residence times to be computed\nand enables understanding their unbinding mechanism. We observe that guest\nunbinding often proceeds via a series of intermediate states that can be\nlabelled by the number of water molecules present in the binding cavity. And in\nseveral cases the residence time is correlated to the water trapping times in\nthe cavity.\n