Molecular basis for microbial adhesion to geochemical surfaces: Computer simulation of Pseudomonas aeruginosa adhesion to goethite

Robert M. Shroll; T. P. Straatsma

doi:10.1016/S0006-3495(03)74984-4

Molecular basis for microbial adhesion to geochemical surfaces: Computer simulation of Pseudomonas aeruginosa adhesion to goethite

Robert M. Shroll, T. P. Straatsma

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20 Scopus citations

Abstract

The adhesion of Pseudomonas aeruginosa to the goethite mineral is investigated using classical molecular simulation. A fragment model for goethite has been integrated into a fully atomistic membrane model. Properties for the resulting system are evaluated for a 1.5-ns simulation in the isothermal-isobaric ensemble. The response of the membrane to the presence of the mineral is investigated. Radial distribution functions are used to present an average picture of the hydrogen bonding. Orientational vectors, assigned to the saccharide groups, reveal the extent of the mineral's perturbations on the membrane. Significant structural changes were observed for the outermost saccharide groups, several of which rotate to form hydrogen bonds with the mineral surface. The structure of the inner core, and the corresponding integrity of the membrane, is maintained. The mineral surface dehydrates slightly in the presence of the membrane as saccharide hydroxyl groups compete with water molecules for hydrogen-bonding sites on its surface.

Original language	English
Pages (from-to)	1765-1772
Number of pages	8
Journal	Biophysical Journal
Volume	84
Issue number	3
DOIs	https://doi.org/10.1016/S0006-3495(03)74984-4
State	Published - Mar 1 2003
Externally published	Yes

Funding

This work was supported in part by the Geosciences Research Program of the U.S. Department of Energy, Office of Basic Energy Sciences. Computing resources were available through a Computational Grand Challenge Application grant from the Molecular Science Computing Facility in the Environmental Molecular Sciences Laboratory, which is operated with funding from the Office of Biological and Environmental Research. The NWChem 4.0 computational chemistry package for massively parallel computers used in this study was developed by the Molecular Science Software group in the Theory, Modeling and Simulation Directorate of the Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, and supported by the Office of Biological and Environmental Research. Pacific Northwest National Laboratory is operated by Battelle Memorial Institute for the U.S. Department of Energy.

Funders	Funder number
Molecular Science Computing Facility
U.S. Department of Energy
Basic Energy Sciences
Biological and Environmental Research

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10.1016/S0006-3495(03)74984-4

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abstract = "The adhesion of Pseudomonas aeruginosa to the goethite mineral is investigated using classical molecular simulation. A fragment model for goethite has been integrated into a fully atomistic membrane model. Properties for the resulting system are evaluated for a 1.5-ns simulation in the isothermal-isobaric ensemble. The response of the membrane to the presence of the mineral is investigated. Radial distribution functions are used to present an average picture of the hydrogen bonding. Orientational vectors, assigned to the saccharide groups, reveal the extent of the mineral's perturbations on the membrane. Significant structural changes were observed for the outermost saccharide groups, several of which rotate to form hydrogen bonds with the mineral surface. The structure of the inner core, and the corresponding integrity of the membrane, is maintained. The mineral surface dehydrates slightly in the presence of the membrane as saccharide hydroxyl groups compete with water molecules for hydrogen-bonding sites on its surface.",

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Molecular basis for microbial adhesion to geochemical surfaces: Computer simulation of Pseudomonas aeruginosa adhesion to goethite

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