Protein adsorption Carlo

Figure la. Monte Carlo simulation of protein adsorption. At the jamming limit for disks, the final coverage is 0.547 of the available area. 

Zhdanov, V.P. and Kasemo,B., Monte Carlo simulations of the kinetics of protein adsorption. Surf. Rev. Lett., 5, 615,1998. 

MacRitchie " and Dickinson and Stainsby " have reviewed the behavior of proteins at a variety of interfaces. There have also been a number of recent research papers which have taken a theoretical or computational approach examples include the computation of the electrostatic interaction energy between a protein and a charged surface the computation of electrostatic and van der Waals contributions to protein adsorption " Monte Carlo simulation of the conformational behavior of a polypeptide chain near a charged surface " protein structure prediction based on statistical potential development of a model system for the interaction... 

The RSA model received renewed attention after Feder [12] observed that the adsorption on the surface of apo-ferritin molecules (large iron-storage proteins with a diameter of about 10 nm), which adsorb irreversibly, reached saturation at a coverage (k = 0.518. Monte Carlo simulations of Random Sequential Adsorption of disks on a surface last prohibitively long in the vicinity of the jamming point however Feder [12] noted that in the vicinity of the jamming coverage, 9 has a power-law dependence on time ... 

Zhou et al (2003) developed a new residue-based protein-surface interaction potential model to explore the adsorption and orientation of two antibodies, IgGl and IgG2a. The Monte Carlo simulation results showed that when electrostatic interactions dominate, there are preferred... 

This book reviews the statistical mechanics concepts and tools necessary for the study of structure formation processes in macromolecular systems that are essentially influenced by finite-size and surface effects. Readers are introduced to molecular modeling approaches, advanced Monte Carlo simulation techniques, and systematic statistical analyses of numerical data. Apphcations to folding, aggregation, and substrate adsorption processes of polymers and proteins are discussed in great detail. Particular emphasis is placed on the reduction of complexity by coarse-grained modeling, which allows for the efficient, systematic investigation of stractural phases and transitions. 

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