Free Energy Calculation of Membrane Permeation - Simulation Results Suggest Relaxation of Headgroup-Solute Interactions is the Slowest Degree of Freedom
Sign Up to like & getrecommendations! Published in 2017 at "Biophysical Journal"
DOI: 10.1016/j.bpj.2016.11.1258
Abstract: Molecular Dynamics (MD) simulations have been extensively used to investigate membrane-solute interactions. Understanding the interactions associated with solute translocation across lipid bilayers facilitates prediction of passive permeation rates of cell membranes, which is a very… read more here.
Keywords: energy; permeation; solute interactions; umbrella sampling ... See more keywords
Connecting precursors to a protic ionic liquid: Effects of hydrogen bond synergy in acid-base binary mixtures on the solvent-solute interactions
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DOI: 10.1016/j.molliq.2019.111746
Abstract: Abstract How does the solvation behaviour of a protic ionic liquid (PIL) relate to their precursor Bronsted acid and base? By studying how the solvent-solute interactions in a binary mixture of a Bronsted acid and… read more here.
Keywords: hydrogen bond; solvent solute; acid base; solute interactions ... See more keywords