Synthetic polymers and biomembranes: How do they interact? Atomistic molecular dynamics simulation study of PEO in contact with a DMPC lipid bilayer
Article Abstract:
Molecular dynamics (MD) and steered molecular dynamics (SMD) simulations are used to investigate the structural and dynamical properties of poly(ethylene oxide) (PEO) at the dimyristoylphospatidylcholine (DMPC) bilayer/water interface. The results have indicated the presence of a barrier for the PEO penetration of the DMPC bilayer, where the calculated barrier is connected to an entropic penalty due to a restriction of polymer conformational freedom inside the bilayer.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
A new 2,2,2-trifluoroethanol model for molecular dynamics simulations
Article Abstract:
A new model of 2,2,2-trifluoroethanol (TFE) suitable for condensed phase simulations is presented. The properties of the new model was compared with the available experimental data over a range of temperatures and the results indicate that the model reproduces the experimental properties of the neat liquid and of the mixtures with water.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
User Contributions:
Comment about this article or add new information about this topic:
The influence of trifluoromethyl groups on the miscibility of fluorinated alcohols with water: A molecular dynamics simulation study of 1,1,1-trifluoropropan-2-ol in aqueous solution
Article Abstract:
1,1,1-trifluoropropan-2-ol (TFIP) alcohol is used to study the influence of trifluoromethyl groups (CF3) on the physicochemical properties of fluorinated organic molecules. The difference in organization of hydration shell around the CF3 and CH3 groups helped in determining the trifluoromethanol and 1,1,1,3,3,3-hexafluropropano-2-ol.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Scattering of ice particles from a graphite surface: A molecular dynamics simulation study. A molecular dynamics study of the long-time ice Ih surface dynamics
- Abstracts: Ab initio molecular dynamics simulation of a room temperature ionic liquid. Physical techniques for the investigation of molecular magnetic clusters
- Abstracts: A stochastic dynamics simulation study associated with hydration force and friction memory effect. Hydration of Sr2(super +) in hydrothermal solutions from ab initio molecular dynamics
- Abstracts: Free energy, entropy and heat capacity of the hydrophobic interaction as a function of pressure. Anomalous preservation of pure methane hydrate at 1 atm
- Abstracts: Structures and stabilities of CaO and MgO clusters and cluster ions: an alternative interpretation of the experimental mass spectra