TY - JOUR

T1 - Method for efficient computation of the density of states in water-explicit biopolymer simulations on a lattice

AU - Patel, Bryan A.

AU - Debenedetti, Pablo G.

AU - Stillinger, Frank H.

PY - 2007/12/13

Y1 - 2007/12/13

N2 - We present a method for fast computation of the density of states of binary systems. The contributions of each of the components to the density of states can be separated based on the conditional independence of the individual components' degrees of freedom. The conditions establishing independence are the degrees of freedom of the interfacial region between the two components. The separate contributions of the components to the density of states can then be calculated using the Wang-Landau algorithm [Wang, F.; Landau, D. P. Phys. Rev. Lett. 2001, 86, 2050]. We apply this method to a 2D lattice model of a hydrophobic homopolytmer in water that exhibits protein-like cold, pressure, and thermal unfolding. The separate computation of the protein and water density of states contributions is faster and more accurate than the combined simulation of both components and allows for the investigation of larger systems.

AB - We present a method for fast computation of the density of states of binary systems. The contributions of each of the components to the density of states can be separated based on the conditional independence of the individual components' degrees of freedom. The conditions establishing independence are the degrees of freedom of the interfacial region between the two components. The separate contributions of the components to the density of states can then be calculated using the Wang-Landau algorithm [Wang, F.; Landau, D. P. Phys. Rev. Lett. 2001, 86, 2050]. We apply this method to a 2D lattice model of a hydrophobic homopolytmer in water that exhibits protein-like cold, pressure, and thermal unfolding. The separate computation of the protein and water density of states contributions is faster and more accurate than the combined simulation of both components and allows for the investigation of larger systems.

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U2 - 10.1021/jp0761970

DO - 10.1021/jp0761970

M3 - Article

C2 - 17990863

AN - SCOPUS:38049187095

VL - 111

SP - 12651

EP - 12658

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 49

ER -