Pagan D.L., Gracheva M.E., Gunton J.D.
Lehigh University, US
Keywords: Monte Carlo, nano-particle, proteins, self-assembly
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.
Journal: TechConnect Briefs
Volume: 1, Technical Proceedings of the 2004 NSTI Nanotechnology Conference and Trade Show, Volume 1
Published: March 7, 2004
Pages: 172 - 175
Industry sector: Medical & Biotech
Topics: Biomaterials, Informatics, Modeling & Simulation
ISBN: 0-9728422-7-6