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Molecular Dynamics Studies of Structure and Functions of Water-Membrane InterfacesA large number of essential cellular processes occur at the interfaces between water and membranes. The selectivity and dynamics of these processes are largely determined by the structural and electrical properties of the water-membrane interface. We investigate these properties by the molecular dynamics method. Over the time scales of the simulations, the membrane undergoes fluctuations described by the capillary wave model. These fluctuations produce occasional thinning defects in the membrane which provide effective pathways for passive transport of ions and small molecules across the membrane. Ions moving through the membrane markedly disrupt its structure and allow for significant water penetration into the membrane interior. Selectivity of transport, with respect to ionic charge, is determined by the interfacial electrostatic potential. Many small molecules. of potential significance in catalysis, bioenergetics and pharmacology, are shown to bind to the interface. The energetics and dynamics of this process will be discussed.
Document ID
20010095451
Acquisition Source
Ames Research Center
Document Type
Other
Authors
Pohorille, Andrew
(NASA Ames Research Center Moffett Field, CA United States)
Wilson, Michael A.
(NASA Ames Research Center Moffett Field, CA United States)
DeVincenzi, Donald L.
Date Acquired
August 20, 2013
Publication Date
February 28, 2001
Subject Category
Aerospace Medicine
Funding Number(s)
PROJECT: RTOP 344-38-22-06
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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