A pH-dependent coarse-grained model for peptides

  • We propose the first, to our knowledge, coarse-grained modeling strategy for peptides where the effect of changes of the pH can be efficiently described. The idea is based on modeling the effects of the pH value on the main driving interactions. We use reference data from atomistic simulations and experimental databases and transfer their main physical features to the coarse-grained resolution according to the principle of “consistency across the scales”. The coarse-grained model is refined by finding a set of parameters that, when applied to peptides with different sequences and experimental properties, reproduces the experimental and atomistic data of reference. We use such a parameterized model for performing several numerical tests to check its transferability to other systems and to prove the universality of the related modeling strategy. We have tried systems with rather different responses to pH variations, showing a highly satisfactory performance of the model.

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Metadaten
Author:Marta Enciso, Christof Schütte, Luigi Delle Site
Document Type:Article
Parent Title (English):Soft Matter
Volume:9
Issue:26
First Page:6118
Last Page:6127
Year of first publication:2013
DOI:http://dx.doi.org/10.1039/C3SM27893J

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