title: Evidence from mixed hydrate nucleation for a funnel model of crystallization.
abstract: The molecular-level details of crystallization remain unclear for many systems. Previous work has speculated on the phenomenological similarities between molecular crystallization and protein folding. Here we demonstrate that molecular crystallization can involve funnel-shaped potential energy landscapes through a detailed analysis of mixed gas hydrate nucleation, a prototypical multicomponent crystallization process. Through this, we contribute both: (i) a powerful conceptual framework for exploring and rationalizing molecular crystallization, and (ii) an explanation of phenomenological similarities between protein folding and crystallization. Such funnel-shaped potential energy landscapes may be typical of broad classes of molecular ordering processes, and can provide a new perspective for both studying and understanding these processes.
authors: Department of Chemistry, University of Calgary, Calgary, AB, Canada T2N 1N4.
authors: Kyle Wm
authors: KW
authors: Hall
authors: Department of Computer Science, University of Calgary, Calgary, AB, Canada T2N 1N4.
authors: Sheelagh
authors: S
authors: Carpendale
authors: Department of Chemistry, University of Calgary, Calgary, AB, Canada T2N 1N4; pkusalik@ucalgary.ca.
authors: Peter G
authors: PG
authors: Kusalik
mesh_terms: D003460:Crystallization; D006862:Hydrogen Sulfide / Q000737:chemistry*; D007700:Kinetics; D008697:Methane / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D017510:Protein Folding; D011506:Proteins / Q000737:chemistry*; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D011506:Proteins; D014867:Water; D008697:Methane; D006862:Hydrogen Sulfide
keywords: crystallization funnel; gas clathrate hydrates; molecular dynamics simulation; nucleation; potential energy landscapes