Protein Association in Solution: Statistical Mechanical Modeling

Author:

Vlachy Vojko1ORCID,Kalyuzhnyi Yurij V.2ORCID,Hribar-Lee Barbara1ORCID,Dill Ken A.34ORCID

Affiliation:

1. Faculty of Chemistry and Chemical Technology, University of Ljubljana, 1000 Ljubljana, Slovenia

2. Institute for Condensed Matter Physics NASU, 79011 Lviv, Ukraine

3. Laufer Center for Physical and Quantitative Biology, Stony Brook University, New York, NY 11794, USA

4. Department of Chemistry, Physics and Astronomy, Stony Brook University, New York, NY 11790, USA

Abstract

Protein molecules associate in solution, often in clusters beyond pairwise, leading to liquid phase separations and high viscosities. It is often impractical to study these multi-protein systems by atomistic computer simulations, particularly in multi-component solvents. Instead, their forces and states can be studied by liquid state statistical mechanics. However, past such approaches, such as the Derjaguin-Landau-Verwey-Overbeek (DLVO) theory, were limited to modeling proteins as spheres, and contained no microscopic structure–property relations. Recently, this limitation has been partly overcome by bringing the powerful Wertheim theory of associating molecules to bear on protein association equilibria. Here, we review these developments.

Funder

National Institutes of Health (NIH) RM1 award “Solvation modeling for next-gen biomolecule simulations”

Slovenian Research and Innovation Agency

Publisher

MDPI AG

Subject

Molecular Biology,Biochemistry

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