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Free Energy Landscapes of Ion Coordination in Aqueous Solution

Research Area: Uncategorized Year: 2011
Type of Publication: Article
Authors:
Journal: JOURNAL OF PHYSICAL CHEMISTRY B Volume: 115
Number: 44 Pages: 12875-12878
Month: November
ISSN: 1520-6106
Abstract:
We show how the fruitful concept of free energy landscape, as invoked in the description of complex biological systems, can be rather easily extended to build up a simple and accurate picture about solvent coordination around ions. This may represent a revealing key element for the qualitative and quantitative physical-chemical interpretation of a large number of phenomena occurring in solution, such as water exchange mechanisms, ion mobility, solvation dynamics, ion channel selectivity, and so on. In particular, using a computational approach rooted into molecular dynamics simulations and enhanced sampling techniques, we show how the free energy landscapes of ion coordination in solution can be very easily and accurately obtained in a number of illustrative examples.
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