Biointerphases

Journal for Biophysical Chemistry

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Open Access

Molecular simulation of protein-surface interactions: Benefits, problems, solutions, and future directions (Review)

  • Robert A. Latour1
Biointerphases20083:30300021

https://doi.org/10.1116/1.2965132

Received: 20 May 2008

Accepted: 2 July 2008

Published: 4 September 2008

Abstract

While the importance of protein adsorption to materials surfaces is widely recognized, little is understood at this time regarding how to design surfaces to control protein adsorption behavior. All-atom empirical force field molecular simulation methods have enormous potential to address this problem by providing an approach to directly investigate the adsorption behavior of peptides and proteins at the atomic level. As with any type of technology, however, these methods must be appropriately developed and applied if they are to provide realistic and useful results. Three issues that are particularly important for the accurate simulation of protein adsorption behavior are the selection of a valid force field to represent the atomic-level interactions involved, the accurate representation of solvation effects, and system sampling. In this article, each of these areas is addressed and future directions for continued development are presented.