Solvation dynamics of C153 in supercritical fluoroform: A simulation study based on two-site and five-site models of the solvent

Article Abstract:

The molecular dynamics (MD) simulations of a probe (coumarin C153) in supercritical fluoroform is used to examine the time-dependent solute-solvent interactions based on two-site and five-site models of the solvent. An atomistic description is required for correctly representing the portion of solvation dynamics that is related to reorientation, which is supported by providing results for orientational time correlation functions and by comparing the correlation times with the experimental ones.

All Other Basic Organic Chemical Manufacturing, Industrial organic chemicals, not elsewhere classified, Coumarin, Coumarins, Chemical properties

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Interactions of the N-terminal domain of apolipoprotein E with a mimetic water-lipid surface: a molecular dynamics study

Article Abstract:

The impact of a water/organic-phase interface on the structure, dynamics and solvation of apoliprotein E (apoE) is studied by using a molecular dynamics simulations method. A dynamic perspective of the interactive nature of apoE is provided in the results with the interface that is regulated by the interfacial water whose structural behavior differs from that of bulk water.

Apolipoproteins

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Solvation dynamics in reverse micelles: The role of headgroup-solute interactions

Article Abstract:

The molecular dynamics simulation results for solvation dynamics in the water pool of anionic surfactant reverse micelles (RMs) of varying water content are presented. The effects of chromophore-headgroup interactions on solvation dynamics are determined by comparing the results for charge localization in model ionic diatomic chromophores that differ only in charge sign.

Micelles

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