A study of density of states and ground states in hydrophobic-hydrophilic protein folding models by equi-energy sampling.

A study of density of states and ground states in hydrophobic-hydrophilic protein folding models by equi-energy sampling. Research Abstract Details 

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A study of density of states and ground states in hydrophobic-hydrophilic protein folding models by equi-energy sampling. Abstract Text:

S C Kou,Jason Oh,Wing Hung Wong,

We propose an equi-energy (EE) sampling approach to study protein folding in the two-dimensional hydrophobic-hydrophilic (HP) lattice model. This approach enables efficient exploration of the global energy landscape and provides accurate estimates of the density of states, which then allows us to conduct a detailed study of the thermodynamics of HP protein folding, in particular, on the temperature dependence of the transition from folding to unfolding and on how sequence composition affects this phenomenon. With no extra cost, this approach also provides estimates on global energy minima and ground states. Without using any prior structural information of the protein the EE sampler is able to find the ground states that match the best known results in most benchmark cases. The numerical results demonstrate it as a powerful method to study lattice protein folding models.

A study of density of states and ground states in hydrophobic-hydrophilic protein folding models by equi-energy sampling. Publishing Authors By Initials

SC Kou,J Oh,WH Wong,

For similar natural sciences: physics: thermodynamics research abstracts see: natural sciences: physics: thermodynamics research

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A study of density of states and ground states in hydrophobic-hydrophilic protein folding models by equi-energy sampling. Journal Published:

PUBLICATION TYPE: Research Support, U.S. Gov't,

Journal: The Journal of chemical physics

VOLUME: 124

Page Numbers: 244903

Journal Abbreviation:

ISSN: 0021-9606

DAY: 28

MONTH: Jun

YEAR: 2006

A study of density of states and ground states in hydrophobic-hydrophilic protein folding models by equi-energy sampling. Information

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LANGUAGE: eng

NlmUniqueID: 375360

A study of density of states and ground states in hydrophobic-hydrophilic protein folding models by equi-energy sampling. Keywords Mesh Terms:

KEYWORDS: Thermodynamics

MESH TERMS: chemistry

Chemical & Substance for Abstract: A study of density of states and ground states in hydrophobic-hydrophilic protein folding models by equi-energy sampling. Information

Substance Name: Proteins

Registry Number: 0

Grant and Affiliation Information for A study of density of states and ground states in hydrophobic-hydrophilic protein folding models by equi-energy sampling.

AFFILIATION: Department of Statistics, Science Center, Harvard University, Cambridge, Massachusetts 02138, USA. kou@stat.harvard.edu

Country: United States

AGENCY: United States NHGRI

GRANT: R01HG02518

ACRONYM: HG

MEDLINETA: J Chem Phys

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