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A coarse-grained xDLVO model for colloidal protein–protein interactions

Pusara, Srdjan 1; Yamin, Peyman 1; Wenzel, Wolfgang 1; Krstić, Marjan 1,2; Kozlowska, Mariana 1
1 Institut für Nanotechnologie (INT), Karlsruher Institut für Technologie (KIT)
2 Institut für Theoretische Festkörperphysik (TFP), Karlsruher Institut für Technologie (KIT)


Colloidal protein–protein interactions (PPIs) of attractive and repulsive nature modulate the solubility of proteins, their aggregation, precipitation and crystallization. Such interactions are very important for many biotechnological processes, but are complex and hard to control, therefore, difficult to be understood in terms of measurements alone. In diluted protein solutions, PPIs can be estimated from the osmotic second virial coefficient, B$_{22}$, which has been calculated using different methods and levels of theory. The most popular approach is based on the Derjaguin–Landau–Verwey–Overbeek (DLVO) theory and its extended versions, i.e. xDLVO. Despite much efforts, these models are not fully quantitative and must be fitted to experiments, which limits their predictive value. Here, we report an extended xDLVO-CG model, which extends existing models by a coarse-grained representation of proteins and the inclusion of an additional ion–protein dispersion interaction term. We demonstrate for four proteins, i.e. lysozyme (LYZ), subtilisin (Subs), bovine serum albumin (BSA) and immunoglobulin (IgG1), that semi-quantitative agreement with experimental values without the need to fit to experimental B$_{22}$ values. ... mehr

Verlagsausgabe §
DOI: 10.5445/IR/1000133794
Veröffentlicht am 10.06.2021
DOI: 10.1039/D1CP01573G
Zitationen: 7
Web of Science
Zitationen: 7
Zitationen: 8
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Nanotechnologie (INT)
Institut für Theoretische Festkörperphysik (TFP)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2021
Sprache Englisch
Identifikator ISSN: 1463-9076, 1463-9084
KITopen-ID: 1000133794
HGF-Programm 43.31.01 (POF IV, LK 01) Multifunctionality Molecular Design & Material Architecture
Erschienen in Physical chemistry, chemical physics
Verlag Royal Society of Chemistry (RSC)
Band 23
Heft 22
Seiten 12780–12794
Nachgewiesen in Web of Science
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