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Chemicals, plastics and rubber industries

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Molecular dynamics simulations of ternary membrane mixture: phosphatidylcholine, phosphatidic acid, and cholesterol

Article Abstract:

All-atom molecular dynamic simulation studies of a ternary mixture of 1-palmitoyl-2-oleoyl phosphatidylcholine (POPC), 1-palmitoyl-2-oleoyl phosphatidic acid (POPA), and cholesterol (CHOL) is presented. The results could provide insight into ternary mixture that could be useful for modulation of nicotinic acetylcholine receptor (nAChR) functions.

Author: Yan Xu, Pei Tang, Lu Tian Liu, Mary Hongying Cheng, Saladino, Alexander C.
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
Cholesterol, Lipid membranes, Mechanical properties, Structure

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Ion binding to cucurbit[6]uril: Structure and dynamics

Article Abstract:

Molecular dynamics (MD) simulations are used to investigate the microscopic structure and dynamics of cations bound to cucurbit[6]uril (CB[6]) in water and in aqueous solutions of sodium, potassium and calcium chloride. The cation binding dynamics at the oxygens and the dynamics of capturing of water molecules in the CB[6] cavity is examined.

Author: Muller-Plathe, Florian, Tarmyshov, Konstantin B.
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
Industrial inorganic chemicals, not elsewhere classified, Calcium Chloride, Aqueous solution reactions

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Steered molecular dynamics simulations of [Na.sup.+] permeation across the gramicidin A channel

Article Abstract:

The potential of mean forces (PMF) governing [Na.sup.+] permeation through gramicidin A (gA) channels with explicit water and membrane is characterized using steered molecular dynamics (SMD) simulations. Constant force SMD with a steering force parallel axis revealed at least seven energy wells in each monomer of the channel dimer.

Author: Yan Xu, Zhanwu Liu, Pei Tang
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006

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Subjects list: Analysis, Molecular dynamics, Sodium compounds
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