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Institut des Matériaux de Paris Centre
IMPC - Fédération de Recherche 2482

Séminaire Vojko Vlachy "Modeling aggregation and solvation of proteins..."

Séminaire 24.11.2017 - 14h00

Vojko Vlachy (Université de Ljubljana, Slovénie) vendredi 24 novembre à 14h, dans la salle de réunion de l’Institut des Matériaux de Paris Centre (43.44.317),

un séminaire intitulé :

Modeling aggregation and solvation of proteins in aqueous salt solutions


Protein aggregation is broadly important in diseases and in formulations of biological drugs. Recently we developed theoretical models for reversible protein aggregation in salt solutions. In the first case presented in this paper we treat proteins as hard spheres (or hard dumb-bells) to mimic globular proteins (1–3), such as, lysozyme and crystallins. In another example we construct an assembly of hard spheres forming Y–shaped objects to resemble monoclonal antibodies (4). In both cases the model particles are assumed decorated by the square–well binding sites. The necessary condition required for such modeling to be realistic is that proteins in solution during the experiment remain in their compact form. We used Wertheim’s TPT and/or associative MSA theories, which are well suited for systems of molecules with directional forces. We propose how to connect the solution viscosity with the antibody aggregation. We show that model bi–specific antibodies could be designed to have low viscosities, whereas regular mono–specific (two identical arms) molecules have intermediate viscosities, and 3–armed antibody molecules (all the interacting arms are attractive), have high viscosities. In the last example (5) we consider a mixture of ions, water, and model proteins. We use the same theoretical approach (associative MSA) as above to calculate the thermodynamic properties. A semi–quantitative agreement between measured and calculated values for the second virial coefficient, as functions of pH of solution, as also the added salt type and concentration, is obtained.


(1) M. Kastelic, Yu.V. Kalyuzhnyi, B. Hribar, K.A. Dill and V. Vlachy, Protein aggregation in salt solutions, PNAS, 112, 6766-6770 (2015).

(2) T. Janc, M. Bončina, M. Kastelic, and V. Vlachy, Salt-Specific Effects in Lysozyme Solutions, Condensed Matter Physics, 19, 23601-1–12 (2016).

(3) M. Kastelic, Yu.V. Kalyuzhnyi, and V. Vlachy, Modeling Phase transitions in Mixtures of Beta-Gamma Lens Crystallins, Soft Matter, 12, 7289 – 7298 (2016).

(4) M. Kastelic, K.A. Dill, Yu.V. Kalyuzhnyi, and V. Vlachy, Controlling the viscosities of antibody solutions through control of their binding sites ; J. Molecular Liquids, 2017, accepted for publication.

(5) Yu. V. Kalyuzhnyi and V. Vlachy, The Ion-Specific Effects and Hofmeister Series for the Second Virial Coefficient in Protein Solutions as Predicted by the Explicit−Water Theory, J. Chem. Phys., 144, 215101 (2016).

FS - 15/11/17

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