A Monte Carlo Study of a Model of Globular Protein Nanoparticles

D.L. Pagan, M.E. Gracheva and J.D. Gunton
Lehigh University, US

Keywords: nano-particle, self-assembly, Monte Carlo, proteins

Abstract:
We explore the metastable fluid-fluid coexistence curve of the modified Lennard-Jones model of globular proteins of ten Wolde and Frenkel [4]. Using grand canonical Monte Carlo simulations along with mixed-field finitesize scaling and histogram rewighting, we estimate the critical temperature to be T°Ë c (1) = :4145(5) at infinite volume. The subcritical region of the metastable fluid-fluid coexistence curve is obtained using the hyperparallel tempering method. In close proximity to the critical point, a region previously unattained by simulation, the phase diagram is calculated.

Nanotech 2004 Conference Technical Program Abstract