Freezing and folding behavior in simple off-lattice heteropolymers

J. E. Magee; J. Warwicker; L. Lue

doi:10.1063/1.1740750

Freezing and folding behavior in simple off-lattice heteropolymers

J. E. Magee, J. Warwicker, L. Lue

Research output: Contribution to journal › Article › peer-review

Abstract

A simple continuum heteropolymer model for proteins was used to perform parallel tempering Monte Carlo simulations. Heteropolymers were modeled as freely jointed chains of N hard-sphere monomers of diameter σ. First-order transitions at low temperature to ordered states dominated by single chain conformations were shown by all 10 heteropolymer sequences which were studied. It was found that the results are in contrast with the theoretical predictions of the random energy model for heteropolymer, from which we would expect continuous transitions to glassy behavior at low temperatures.

Original language	English
Pages (from-to)	11285-11291
Number of pages	6
Journal	Journal of Chemical Physics
Volume	120
Issue number	23
DOIs	https://doi.org/10.1063/1.1740750
Publication status	Published - 15 Jun 2004

Keywords

Polymers Role: PEP (Physical, engineering or chemical process), PRP (Properties), PYP (Physical process), PROC (Process) (co-; freezing and folding behavior in simple off-lattice heteropolymers); Polymer chains (conformation; freezing and folding behavior in simple off-lattice heteropolymers); Simulation and Modeling; Structural phase transition (freezing and folding behavior in simple off-lattice heteropolymers)

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10.1063/1.1740750

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title = "Freezing and folding behavior in simple off-lattice heteropolymers",

abstract = "A simple continuum heteropolymer model for proteins was used to perform parallel tempering Monte Carlo simulations. Heteropolymers were modeled as freely jointed chains of N hard-sphere monomers of diameter σ. First-order transitions at low temperature to ordered states dominated by single chain conformations were shown by all 10 heteropolymer sequences which were studied. It was found that the results are in contrast with the theoretical predictions of the random energy model for heteropolymer, from which we would expect continuous transitions to glassy behavior at low temperatures.",

keywords = "Polymers Role: PEP (Physical, engineering or chemical process), PRP (Properties), PYP (Physical process), PROC (Process) (co-; freezing and folding behavior in simple off-lattice heteropolymers); Polymer chains (conformation; freezing and folding behavior in simple off-lattice heteropolymers); Simulation and Modeling; Structural phase transition (freezing and folding behavior in simple off-lattice heteropolymers)",

author = "Magee, {J. E.} and J. Warwicker and L. Lue",

year = "2004",

month = jun,

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doi = "10.1063/1.1740750",

language = "English",

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journal = "Journal of Chemical Physics",

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T1 - Freezing and folding behavior in simple off-lattice heteropolymers

AU - Magee, J. E.

AU - Warwicker, J.

AU - Lue, L.

PY - 2004/6/15

Y1 - 2004/6/15

N2 - A simple continuum heteropolymer model for proteins was used to perform parallel tempering Monte Carlo simulations. Heteropolymers were modeled as freely jointed chains of N hard-sphere monomers of diameter σ. First-order transitions at low temperature to ordered states dominated by single chain conformations were shown by all 10 heteropolymer sequences which were studied. It was found that the results are in contrast with the theoretical predictions of the random energy model for heteropolymer, from which we would expect continuous transitions to glassy behavior at low temperatures.

AB - A simple continuum heteropolymer model for proteins was used to perform parallel tempering Monte Carlo simulations. Heteropolymers were modeled as freely jointed chains of N hard-sphere monomers of diameter σ. First-order transitions at low temperature to ordered states dominated by single chain conformations were shown by all 10 heteropolymer sequences which were studied. It was found that the results are in contrast with the theoretical predictions of the random energy model for heteropolymer, from which we would expect continuous transitions to glassy behavior at low temperatures.

KW - Polymers Role: PEP (Physical, engineering or chemical process), PRP (Properties), PYP (Physical process), PROC (Process) (co-; freezing and folding behavior in simple off-lattice heteropolymers); Polymer chains (conformation; freezing and folding behavior

U2 - 10.1063/1.1740750

DO - 10.1063/1.1740750

M3 - Article

C2 - 15268156

SN - 0021-9606

VL - 120

SP - 11285

EP - 11291

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 23

ER -

Freezing and folding behavior in simple off-lattice heteropolymers

Abstract

Keywords

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