Molecular dynamics studies of simple membrane — Water interfaces: Structure and functions in the beginnings of cellular life
Abstract
Molecular dynamics computer simulations of the structure and functions of a simple membrane are performed in order to examine whether membranes provide an environment capable of promoting protobiological evolution. Our model membrane is composed of glycerol 1-monooleate. It is found that the bilayer surface fluctuates in time and space, occasionally creating thinning defects in the membrane. These defects are essential for passive transport of simple ions across membranes because they reduce the Born barrier to this process by approximately 40%. Negative ions are transferred across the bilayer more readily than positive ions due to favorable interactions with the electric field at the membrane-water interface. Passive transport of neutral molecules is, in general, more complex than predicted by the solubility-diffusion model. In particular, molecules which exhibit sufficient hydrophilicity and lipophilicity concentrate near membrane surfaces and experience "interfacial resistance" to transport. The membrane-water interface forms an environment suitable for heterogeneous catalysis. Several possible mechanisms leading to an increase of reaction rates at the interface are discussed. We conclude that vesicles have many properties that make them very good candidates for earliest protocells. Some potentially fruitful directions of experimental and theoretical research on this subject are proposed.
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The last few years have seen tremendous progress in the use of molecular dynamics in biological chemistry, including in studies of life's origin.
“The last few years have seen tremendous progress in the use of molecular dynamics in biological chemistry [257], including in studies of life's origin [253,258].”
From Systems protobiology: origin of life in lipid catalytic networks (2018) · cites this paper as [253]
The membrane-water interface forms an environment suitable for heterogeneous catalysis.
“This is exemplified by demonstrations by Pohorille that the membrane–water interface forms an environment suitable for heterogeneous catalysis [253]”
From Systems protobiology: origin of life in lipid catalytic networks (2018) · cites this paper as [253]
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Self-citation
- Authors
- Pohorille, A., & Wilson, M. A.
- Affiliations
- University of California, San Francisco (US)
- Ames Research Center (US)
- ORCID
- Pohorille, Andrew
- Venue
- Origins of Life and Evolution of the Biosphere
- Published
- 1995-06
- Volume
- 25
- Issue
- 1-3
- Pages
- 21-46
- ISSN
- 0169-6149 (ISSN-L)
- 1573-0875
- OpenAlex
- W2039430080
- Cited by
- 44
- References
- 71
- Citations by year
- 2024: 1 · 2023: 1 · 2019: 1 · 2018: 1 · 2016: 1 · 2015: 2 · 2014: 1 · 2013: 2
- FWCI
- 2.02
- Type
- journal article
- Language
- en
- Open access
- closed
- Licence
- Locations
- Origins of Life and Evolution of Biospheres (publishedVersion)
- PubMed (publishedVersion)
- Funders
- National Cancer Institute
- Topics
- Physical Sciences › Physics and Astronomy › Astronomy and Astrophysics › Origins and Evolution of Life
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Lipid Membrane Structure and Behavior
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Biophysics › Chemical and Physical Studies
- Keywords
- protocells, membrane-water interface, lipid bilayers, membrane defects, ion transport, negative ions, interfacial resistance, heterogeneous catalysis, vesicles, origin of life, solubility-diffusion model
- MeSH terms
- Origin of Life, Biophysics, Cell Physiological Phenomena, Computer Simulation, Fluorocarbons, Glycerides, Membrane Fluidity, Membranes, Artificial, Models, Biological, Ion Transport, Evolution, Chemical, Biophysical Phenomena
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