A finite-size scaling study of a model of globular proteins.

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.

[1]  G. G. Stokes "J." , 1890, The New Yale Book of Quotations.

[2]  H. Stanley,et al.  Introduction to Phase Transitions and Critical Phenomena , 1972 .

[3]  B. Barboy On a representation of the equation of state of fluids in terms of the adhesive hard‐spheres model , 1974 .

[4]  J. Nicoll Critical phenomena of fluids: Asymmetric Landau-Ginzburg-Wilson model , 1981 .

[5]  M. Fisher,et al.  Unbiased Estimation of Corrections to Scaling by Partial Differential Approximants , 1982 .

[6]  C. Hall,et al.  Polymer-induced phase separations in nonaqueous colloidal suspensions , 1983 .

[7]  M. J. Adams Preparation and Analysis of Protein Crystals , 1983 .

[8]  M. W. Pestak,et al.  Equation of state ofN2and Ne near their critical points. Scaling, corrections to scaling, and amplitude ratios , 1984 .

[9]  Faraday Discuss , 1985 .

[10]  Jan V. Sengers,et al.  Thermodynamic Behavior of Fluids Near the Critical Point , 1986 .

[11]  A. Panagiotopoulos Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble , 1987 .

[12]  Alan M. Ferrenberg,et al.  New Monte Carlo technique for studying phase transitions. , 1988, Physical review letters.

[13]  Benedek,et al.  Observation of critical phenomena in a protein-water solution. , 1989, Physical review letters.

[14]  Balzarini,et al.  Coexistence-curve diameter and critical density of xenon. , 1990, Physical Review B (Condensed Matter).

[15]  Alan M. Ferrenberg,et al.  Critical behavior of the three-dimensional Ising model: A high-resolution Monte Carlo study. , 1991, Physical review. B, Condensed matter.

[16]  Berg,et al.  Multicanonical ensemble: A new approach to simulate first-order phase transitions. , 1992, Physical review letters.

[17]  Nigel B. Wilding,et al.  Density fluctuations and field mixing in the critical fluid , 1992 .

[18]  Wilding,et al.  Scaling fields and universality of the liquid-gas critical point. , 1992, Physical review letters.

[19]  Kurt Binder,et al.  Finite size effects for the simulation of phase coexistence in the Gibbs ensemble near the critical point , 1992 .

[20]  G. Benedek,et al.  Solid-liquid phase boundaries of lens protein solutions. , 1992, Proceedings of the National Academy of Sciences of the United States of America.

[21]  Zhang,et al.  Critical phenomena in liquid phases: Renormalization from the Ornstein-Zernike equation. , 1992, Physical review. A, Atomic, molecular, and optical physics.

[22]  Robert H. Swendsen,et al.  Modern methods of analyzing Monte Carlo computer simulations , 1993 .

[23]  A. Panagiotopoulos,et al.  Finite-size effects and approach to criticality in Gibbs ensemble simulations , 1993 .

[24]  H. Metiu,et al.  Absorption spectrum calculations for a system having a few quantum and many ‘‘classical’’ degrees of freedom , 1994 .

[25]  A George,et al.  Predicting protein crystallization from a dilute solution property. , 1994, Acta crystallographica. Section D, Biological crystallography.

[26]  Daan Frenkel,et al.  Determination of phase diagrams for the hard-core attractive Yukawa system , 1994 .

[27]  Tejero,et al.  Phase diagrams of "simple" fluids with extreme pair potentials. , 1994, Physical review letters.

[28]  Concentration and energy fluctuations in a critical polymer mixture. , 1994, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

[29]  Poon,et al.  Phase behavior of a model colloid-polymer mixture. , 1995, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

[30]  Liquid–vapor asymmetry in pure fluids: A Monte Carlo simulation study , 1994, cond-mat/9410077.

[31]  Wilding Critical-point and coexistence-curve properties of the Lennard-Jones fluid: A finite-size scaling study. , 1995, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

[32]  Broide,et al.  Using phase transitions to investigate the effect of salts on protein interactions. , 1996, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

[33]  Zamora,et al.  Phase behavior of small attractive colloidal particles. , 1996, Physical review letters.

[34]  Benedek,et al.  Phase Diagram of Colloidal Solutions. , 1996, Physical review letters.

[35]  D. Frenkel,et al.  Enhancement of protein crystal nucleation by critical density fluctuations. , 1997, Science.

[36]  J. Caillol,et al.  Critical-point of the Lennard-Jones fluid: A finite-size scaling study , 1998 .

[37]  J. Pablo,et al.  Hyper-parallel tempering Monte Carlo: Application to the Lennard-Jones fluid and the restricted primitive model , 1999 .

[38]  Critical-point finite-size scaling in the microcanonical ensemble. , 1999, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

[39]  Probability distribution of the order parameter for the three-dimensional ising-model universality class: A high-precision monte carlo study , 1999, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

[40]  J. King,et al.  Crystal cataracts: Human genetic cataract caused by protein crystallization , 2001, Proceedings of the National Academy of Sciences of the United States of America.

[41]  R. Nagel,et al.  Liquid–liquid separation in solutions of normal and sickle cell hemoglobin , 2002, Proceedings of the National Academy of Sciences of the United States of America.

[42]  K. Bugaev,et al.  On Thermodynamics of Small Systems , 2005 .