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Molecular dynamics studies of the interactions of water and amino acid analogues with quartz surfaces
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Notman, Rebecca and Walsh, Tiffany R.. (2009) Molecular dynamics studies of the interactions of water and amino acid analogues with quartz surfaces. Langmuir, Vol.25 (No.3). pp. 1638-1644. ISSN 0743-7463
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Official URL: http://dx.doi.org/10.1021/la803324x
Abstract
The interactions of silica surfaces with water and biomolecules are of considerable significance in bio- and nanotechnology and in geochemistry. An important goal in the fields of biomineralization and biomimetics is to fine-tune these interactions for the control, e.g., of assembly of materials at the nanoscale. Here we report molecular dynamics simulations of fully hydroxylated alpha-quartz (10 (1) over bar0), (0001), and (01 (1) over bar1) surfaces in explicit water. We also present free energy estimates of adsorbing water and analogues of amino acid side chains onto the quartz (10 (1) over bar0) surface. We find that at least two layers of structured water form on the surface, which is driven by the formation of a strong hydrogen bond network at the interface. Interestingly, we find that the free energy change to move methane (analogue of the side chain of alanine) from bulk water to the (10 (1) over bar0) interface is favorable. We ascribe this to the presence of microscopic voids on the surface, which can accommodate small hydrophobic moieties and shield them from the solvent. These observations draw some useful insights into the possible mechanisms by which biomolecules, in particular peptides and proteins, bind to quartz and other silica surfaces.
| Item Type: | Journal Article |
|---|---|
| Subjects: | Q Science > QD Chemistry Q Science > QE Geology T Technology > TA Engineering (General). Civil engineering (General) |
| Divisions: | Faculty of Science > Chemistry Faculty of Science > Centre for Scientific Computing |
| Library of Congress Subject Headings (LCSH): | Molecular dynamics, Quartz, Geochemistry, Biomineralization, Silica, Water |
| Journal or Publication Title: | Langmuir |
| Publisher: | American Chemical Society |
| ISSN: | 0743-7463 |
| Date: | 3 February 2009 |
| Volume: | Vol.25 |
| Number: | No.3 |
| Number of Pages: | 7 |
| Page Range: | pp. 1638-1644 |
| Identification Number: | 10.1021/la803324x |
| Status: | Peer Reviewed |
| Publication Status: | Published |
| Access rights to Published version: | Restricted or Subscription Access |
| Funder: | Engineering and Physical Sciences Research Council (EPSRC) |
| Grant number: | EP/E02095X/1 (EPSRC) |
| URI: | http://wrap.warwick.ac.uk/id/eprint/28574 |
Data sourced from Thomson Reuters' Web of Knowledge
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