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

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.

SEEK ID: https://publications.h-its.org/publications/186

DOI: 10.1017/S0033583515000256

Research Groups: Molecular and Cellular Modeling

Publication type: Journal

Journal: Quarterly Reviews of Biophysics

Citation: Quart. Rev. Biophys. 49,e4

Date Published: 2016

URL:

Registered Mode: imported from a bibtex file

Authors: Musa Ozboyaci, Daria B. Kokh, Stefano Corni, Rebecca C. Wade

Citation
Ozboyaci, M., Kokh, D. B., Corni, S., & Wade, R. C. (2016). Modeling and simulation of protein–surface interactions: achievements and challenges. In Quarterly Reviews of Biophysics (Vol. 49). Cambridge University Press (CUP). https://doi.org/10.1017/s0033583515000256
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Created: 7th Sep 2019 at 08:19

Last updated: 5th Mar 2024 at 21:23

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