Impact of surface chemistry

Somorjai, Gábor A.; Li, Yimin

doi:10.1073/pnas.1006669107

Cited by 214 publications

(157 citation statements)

References 140 publications

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“…The type and the degree of reconstruction of a surface is determined by environmental conditions, such as temperature and pressure (Somorjai & Li, 2011), as well as the structure of the material and may be affected by adsorbing molecules. Ideally, reconstruction of surfaces has to be taken into account in the simulation of adsorption (Ghiringhelli et al 2008): an enormous task in most cases.…”

Section: Reconstructionmentioning

confidence: 99%

Modeling and simulation of protein–surface interactions: achievements and challenges

Ozboyaci

Kokh

Corni

et al. 2016

Quart. Rev. Biophys.

193

199

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Abstract. Understanding protein-inorganic surface interactions is central to the rational design of new tools in biomaterial sciences, nanobiotechnology and nanomedicine. Although a significant amount of experimental research on protein adsorption onto solid substrates has been reported, many aspects of the recognition and interaction mechanisms of biomolecules and inorganic surfaces are still unclear. Theoretical modeling and simulations provide complementary approaches for experimental studies, and they have been applied for exploring protein-surface binding mechanisms, the determinants of binding specificity towards different surfaces, as well as the thermodynamics and kinetics of adsorption. Although the general computational approaches employed to study the dynamics of proteins and materials are similar, the models and force-fields (FFs) used for describing the physical properties and interactions of material surfaces and biological molecules differ. In particular, FF and water models designed for use in biomolecular simulations are often not directly transferable to surface simulations and vice versa. The adsorption events span a wide range of time-and length-scales that vary from nanoseconds to days, and from nanometers to micrometers, respectively, rendering the use of multi-scale approaches unavoidable. Further, changes in the atomic structure of material surfaces that can lead to surface reconstruction, and in the structure of proteins that can result in complete denaturation of the adsorbed molecules, can create many intermediate structural and energetic states that complicate sampling. In this review, we address the challenges posed to theoretical and computational methods in achieving accurate descriptions of the physical, chemical and mechanical properties of protein-surface systems. In this context, we discuss the applicability of different modeling and simulation techniques ranging from quantum mechanics through all-atom molecular mechanics to coarse-grained approaches. We examine uses of different sampling methods, as well as free energy calculations. Furthermore, we review computational studies of protein-surface interactions and discuss the successes and limitations of current approaches.

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Section: Reconstructionmentioning

confidence: 99%

Modeling and simulation of protein–surface interactions: achievements and challenges

Ozboyaci

Kokh

Corni

et al. 2016

Quart. Rev. Biophys.

193

199

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“…Bacterial attachment at this initial stage is, by all means, a complex process that is governed by multiple cell-surface interactions. These interactions can be greatly influenced by surface chemistry (functional groups, electrostatic charge, coatings), surface energy (as related to the surface hydrophobicity), mechanical properties (elastic modulus, shear forces), environmental conditions (pH, temperature, nutrient levels, competing organisms), surface topography, as well as bacterial surface structures (pili, flagella, fimbriae, adhesins) [7][8][9][10][11][12][13][14][15][16][17][18]. Cell attachment to surfaces is governed by a combination of all these factors (surface properties, environmental conditions, and cell physiology), making it virtually impossible to uncouple the influence of individual factors.…”

Section: Surface Attachment and Biofilm Formationmentioning

confidence: 99%

Nano and Microscale Topographies for the Prevention of Bacterial Surface Fouling

2014

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Bacterial surface fouling is problematic for a wide range of applications and industries, including, but not limited to medical devices (implants, replacement joints, stents, pacemakers), municipal infrastructure (pipes, wastewater treatment), food production (food processing surfaces, processing equipment), and transportation (ship hulls, aircraft fuel tanks). One method to combat bacterial biofouling is to modify the topographical structure of the surface in question, thereby limiting the ability of individual cells to attach to the surface, colonize, and form biofilms. Multiple research groups have demonstrated that micro and nanoscale topographies significantly reduce bacterial biofouling, for both individual cells and bacterial biofilms. Antifouling strategies that utilize engineered topographical surface features with well-defined dimensions and shapes have demonstrated a greater degree of controllable inhibition over initial cell attachment, in comparison to undefined, texturized, or porous surfaces. This review article will explore the various approaches and techniques used by researches, including work from our own group, and the underlying physical properties of these highly structured, engineered micro/nanoscale topographies that significantly impact bacterial surface attachment.

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“…In this context, solid-liquid and solid-gas interfaces are important samples since they are involved in heterogeneous catalysis of chemical reactions. [6][7][8] A versatile method for gaining vibrational and structural information about molecules at interfaces is Attenuated Total Reflectance (ATR) infrared (IR) spectroscopy. [9][10][11] Stationary ATR IR spectroscopy is widely applied to obtain linear vibrational spectra of a broad range of samples including self-assembled monolayers 12 , heterogeneous catalyzed reactions 9 or biochemical systems 13 .…”

Section: Toc Graphic Abstractmentioning

confidence: 99%

Ultrafast, Multidimensional Attenuated Total Reflectance Spectroscopy of Adsorbates at Metal Surfaces

Kraack

Lotti

Hamm

2014

J. Phys. Chem. Lett.

112

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Ultrafast dynamics of molecules at solid-liquid interfaces are of outstanding importance in chemistry and physics due to their involvement in processes of heterogeneous catalysis. We present a new spectroscopic approach to resolve coherent, time-resolved, two-dimensional (2D) vibrational spectra as well as ultrafast vibrational relaxation dynamics of molecules adsorbed on metallic thin films in contact with liquids. The setup is based on the technique of Attenuated Total Reflectance (ATR) spectroscopy which is used at interfaces between materials that exhibit different refractive indices. As a sample molecule we consider carbon monoxide adsorbed in different binding configurations on different metals and resolve its femtosecond vibrational dynamics. It is presented that mid-infrared, multi-dimensional ATR spectroscopy allows for obtaining a surface-sensitive characterization of adsorbates' vibrational relaxation, spectral diffusion dynamics and simple inhomogeneity on the femtosecond timescale. ABSTRACTUltrafast dynamics of molecules at solid-liquid interfaces are of outstanding importance in

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Impact of surface chemistry

Cited by 214 publications

References 140 publications

Modeling and simulation of protein–surface interactions: achievements and challenges

Modeling and simulation of protein–surface interactions: achievements and challenges

Nano and Microscale Topographies for the Prevention of Bacterial Surface Fouling

Ultrafast, Multidimensional Attenuated Total Reflectance Spectroscopy of Adsorbates at Metal Surfaces

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