Journal
PHYSICAL REVIEW E
Volume 76, Issue 4, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevE.76.040902
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The effective interactions between model proteins of various shapes are computed by means of Monte Carlo simulations. In particular, we determine how the modification of the excluded volume architecture influences both entropic and purely electrostatic ion-mediated forces between proteins. We find that interprotein interactions are strongly affected by protein shape, which results in a high decrease of electrostatic screening for typical active site geometries. Effective interactions are then closer to the direct Coulombic interactions, and both affinity and selectivity are enhanced by several orders of magnitude.
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