Anaesthetic mechanism on a model biological membrane: a molecular dynamics simulation study
Article Abstract:
The kinetics of the anesthetic benzyl alcohol on a lipid bilayer of dimyristoylphosphatidylcholine model was described. Molecular dynamic simulations of the process were examined. The findings demonstrate that the presence of the anesthetic does not induce changes in the lipid membrane structure. This was confirmed following the measurement of the thickness of the hydrocarbon region and the surface area per lipid molecule. Furthermore, the diffusion of the benzyl alcohol molecules in the lipid membranes was influenced by their position in the hydrocarbon region.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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Insights into ligand selectivity in estrogen receptor isoforms: molecular dynamics simulations and binding free energy calculations
Article Abstract:
Molecular dynamics simulations are carried out on both estrogen receptor [alpha] (ER[alpha]) and [beta] (ER[beta]) complexes in order to understand the molecular basis of [ER[beta] selectivity along with binding free energy analysis and calculation of free energy decomposition. The simulations have shown that ER[beta] selectivity of the ligand has attributed to its interactions with the two variable residues at the active sites and has affected the environmental residues at the active pocket.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2008
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