Structural Locality and Early Stage of Aggregation of Micelles in Water: An Adaptive Resolution Molecular Dynamics Study (Adv. Theory Simul. 6/2018). Issue 6 (6th June 2018)

• Record Type: Journal Article
• Authors: Shadrack Jabes, B.; Klein, Rupert; Delle Site, Luigi
• Is Part Of: Advanced theory and simulations. Volume 1:Issue 6(2018)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2018-06-06
• Subjects: Science -- Simulation methods -- Periodicals; Science -- Methodology -- Periodicals; Engineering -- Simulation methods -- Periodicals; Engineering -- Methodology -- Periodicals; 507.21
• DOI: 10.1002/adts.201870014
• Languages: English
• ISSNs: 2513-0390

Abstract

Abstract : Micelles Aggregation In article number 1800025, Luigi Delle Site and co‐workers employ the adaptive resolution method as a computational magnifying glass to zoom in on the analysis of essential aspects in molecular dynamics studies. They analyze the aggregation of two micelles in water and calculate the free energy of aggregation, measurable in experiments. This is the first step of formation of more complex structures such as biological membranes, of central interest in current biophysical and biochemical research.