2003/11/30 by D. L. Pagan, M. E. Gracheva, J. D. Gunton
Biochemistry, Genetics and Molecular Biology · Engineering · Physics and Astronomy · #Phase Equilibria and Thermodynamics #Protein Structure and Dynamics #Theoretical and Computational Physics #cond-mat.soft #q-bio.BM
paper · pdf · doi:10.1063/1.1689295
17 pages, 10 figures, 2 Tables
arxiv created 2004/02/02 · openalex publication_date 2004/04/12 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
Grand canonical Monte Carlo simulations are used to explore the metastable fluid-fluid coexistence curve of the modified Lennard-Jones model of globular proteins of ten Wolde and Frenkel [Science, 277, 1975 (1997)]. Using both mixed-field finite-size scaling and histogram-reweighting methods, the joint distribution of density and energy fluctuations is analyzed at coexistence to accurately determine the critical-point parameters. The subcritical coexistence region is explored using the recently developed hyper parallel tempering Monte Carlo simulation method along with histogram reweighting to obtain the density distributions. The phase diagram for the metastable fluid-fluid coexistence curve is calculated in close proximity to the critical point, a region previously unattained by simulations.