Monte Carlo Simulations of the Kinetics of Protein Adsorption

V. P. Zhdanov () and B. Kasemo
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V. P. Zhdanov: Department of Applied Physics, Chalmers University of Technology, S-412 96 Göteborg, Sweden;
B. Kasemo: Department of Applied Physics, Chalmers University of Technology, S-412 96 Göteborg, Sweden

Surface Review and Letters (SRL), 1998, vol. 05, issue 02, 615-634

Abstract: The past decade has been characterized by rapid progress in Monte Carlo simulations of protein folding in a solution. This review summarizes the main results obtained in the field, as a background to the major topic, namely corresponding advances in simulations of protein adsorption kinetics at solid–liquid interfaces. The latter occur via diffusion in the liquid towards the interface followed by actual adsorption, and subsequent irreversible conformational changes, resulting in more or less pronounced denaturation of the native protein structure. The conventional kinetic models describing these steps are based on the assumption that the denaturation transitions obey the first-order law with a single value of the denaturation rate constantkr. The validity of this assumption has been studied in recent lattice Monte Carlo simulations of denaturation of model protein-like molecules with different types of the monomer–monomer interactions. The results obtained indicate that, due to trapping in metastable states, (i) the transition of a molecule to the denatured state is usually nonexponential in time, i.e. it does not obey the first-order law, and (ii) the denaturation transitions of an ensemble of different molecules are characterized by different time scales, i.e. the denaturation process cannot be described by a single rate constantkr. One should, rather, introduce a distribution of values of this rate constant (physically, different values ofkrreflect the fact that the transitions to the altered state occurs via different metastable states). The phenomenological kinetics of irreversible adsorption of proteins with and without a distribution of the denaturation rate constant values have been calculated in the limits where protein diffusion in the solution is, respectively, rapid or slow. In both cases, the adsorption kinetics with a distribution ofkrare found to be close to those with a single–valued rate constantkr, provided that the average value ofkrin the former case is equal tokrin the latter case. This conclusion holds even for wide distributions ofkr. The consequences of this finding for the fitting of global experimental kinetics on the basis of phenomenological equations are briefly discussed.

Date: 1998
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DOI: 10.1142/S0218625X98001006

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