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A quasichemical approach for protein-cluster free energies in dilute solution
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View: Figures


Image of FIG. 1.
FIG. 1.

Fractional degeneracy comparison for calculated from the Wang-Landau/random-walk method vs direct enumeration. The inset shows from the Wang-Landau method and direct enumeration. Results include the isotropic for a subcell and the anisotropic for the and subcells, as these were tractable to enumerate exactly.

Image of FIG. 2.
FIG. 2.

Probability of observing a cluster of size as predicted by QC theory vs direct Monte Carlo simulations. Results include all parameter sets and choices of subcell size and PMF that were tested. Inset includes all cluster sizes, while main figure includes only those within the constraint of . The solid line serves as a guide to the eye.

Image of FIG. 3.
FIG. 3.

Volume-fraction based oligomer equilibrium constant vs reduced second osmotic virial coefficient for (a) isotropic case and (b) anisotropic case. Solid and dashed curves denote and subcells, respectively. Values are shown for oligomer sizes only within the limitation, . The label on each curve denotes the value of .

Image of FIG. 4.
FIG. 4.

(a) Number-concentration based equilibrium constant as a function of with a standard state concentration of for an isotropic PMF with and subcell. The label on each curve denotes the value of . (b) Cluster-formation free energy as a function of cluster size for of 0 (solid line), (long-dashed line), (short-dashed line), and (dot-dashed line), and with the same standard state, PMF, and as in panel (a).


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A quasichemical approach for protein-cluster free energies in dilute solution