Molecular modeling of biomaterial surfaces

Current Opinion in Solid State and Materials Science

Volumn 4, Issue 4, 1999, Pages 413-417

  Latour Jr , Robert A ^a  

^a Department of Bioengineering   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0039132787     PISSN: 13590286     EISSN: None     Source Type: Journal    
DOI: 10.1016/s1359-0286(99)00022-4     Document Type: Article

References (25)

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2. van Eijk M.C.P., Cohen Stuart M.A., Rovillard S., De Coninck J. Adsorption and spreading of polymers at plane interfaces; theory and molecular dynamics simulations. Eur Phys J B. 1:1998;233-244.
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6. Harder P., Grunze M., Dahin R., Whitesides G.M., Laibinis P.E. Molecular conformation in oligo(ethylene glycol)-terminated self-assembled monolayers of gold and silver surfaces determines their ability to resist protein adsorption. J Phys Chem B. 102:1998;426-436. Related study to ref. [5]. Provides experimental work with modeling of likely PEG structures; this led to the more detailed modeling study presented in ref. [5].
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11. Latour R.A. Jr., Hench L.L. Molecular modeling of protein residue-surface group adsorption as a function of chemical structure and environment. Trans Soc Biomater. 21:1998;169. Presents semiempirical quantum mechanical calculations of adsorption enthalpy as a function of residue-surface functional group pairs. Specifically addresses the importance of considering solvation effects by showing large differences in adsorption enthalpy calculated for the same molecular model with and without simulated solvation.
12. Latour RA Jr, Hench LL. Adsorption enthalpy for peptidyl residues adsorbed onto modeled self-assembled monolayer surfaces. Trans Soc Biomater 1999;22:202.
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15. Li R., Dowd V., Stewart D.J., Burton S.J., Lowe C.R. Design, synthesis, and application of a Protein A mimetic. Nat Biotechnol. 16:1998;190-195. Although related to antibody collection and purification and not biomaterials surface design, the approach taken in this paper to design, synthesize and evaluate surface-bound protein mimetic molecules is excellent and could readily be applied to the development of biomaterial surfaces with specific bioactivity.
16. Li T., Lee H.-B., Park K. Comparative stereochemical analysis of glucose-binding proteins for rational design of glucose-specific agents. J Biomater Sci Polymer Edn. 9:1998;327-344. Presents the use of molecular modeling to investigate the specific molecular mechanisms involved in glucose binding for a series of different glucose-binding proteins. This investigation revealed common binding site structures involving specific configurations of polar and charged residues (Asn, Asp, Glu) placed around the binding site periphery with hydrophobic indolyl (Tyr) and phenyl (Phe) rings forming the top and bottom surfaces of the binding site. Based upon these observations, biomimetic glucose binding molecules are being designed for biosensor applications.
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22. Hass K.C., Schneider W.F., Curioni A., Andreoni W. The chemistry of water on alumina surfaces: reaction dynamics from first principles. Science. 282:1998;265-268. This study utilizes the relatively new technique of ab initio molecular dynamics to investigate the molecular level reactions of water with an alumina surface. Because this level of modeling is based entirely on quantum mechanical calculations with very few simplifying assumptions, results are often considered to be more accurate than those that can be obtained by experiments. As molecular modeling capabilities increase, ab initio molecular dynamics should have a great impact upon biomaterials research.
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25. Sham T.-L., Tichy J. A scheme for hybrid molecular dynamics/finite element analysis of thin film lubrication. Wear. 207:1997;100-106. This paper provides a clear example of how the divisions between continuum modeling and molecular modeling can be overcome through global/local finite element modeling. Molecular modeling is integrated into flow mechanics finite element models to derive effective continuum property data in areas where continuum theory no longer holds (e.g. boundary lubrication). Applications to biomaterials tribology issues are readily apparent.