Distributed computing and NMR constraint-based high-resolution structure determination: applied for bioactive Peptide endothelin-1 to determine C-terminal folding.

Distributed computing and NMR constraint-based high-resolution structure determination: applied for bioactive Peptide endothelin-1 to determine C-terminal folding. Research Abstract Details 

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Distributed computing and NMR constraint-based high-resolution structure determination: applied for bioactive Peptide endothelin-1 to determine C-terminal folding. Abstract Text:

Hiroyuki Takashima,Norio Mimura,Tadayasu Ohkubo,Takuya Yoshida,Haruhiko Tamaoki,Yuji Kobayashi,

Distributed computing has been implemented to the solution structure determination of endothelin-1 to evaluate efficiency of the method for NMR constraint-based structure calculations. A key target of the investigation was determination of the C-terminal folding of the peptide, which had been dispersed in previous studies of NMR, despite its pharmacological significances. With use of tens of thousands of random initial structures to explore the conformational space comprehensively, we determined high-resolution structures with good convergences of C-terminal as well as previously defined N-terminal structures. The previous studies had missed the C-terminal convergence because of initial structure dependencies trapped in localized folding of the N-terminal region, which are strongly constricted by two disulfide bonds.

Distributed computing and NMR constraint-based high-resolution structure determination: applied for bioactive Peptide endothelin-1 to determine C-terminal folding. Publishing Authors By Initials

H Takashima,N Mimura,T Ohkubo,T Yoshida,H Tamaoki,Y Kobayashi,

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

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Distributed computing and NMR constraint-based high-resolution structure determination: applied for bioactive Peptide endothelin-1 to determine C-terminal folding. Journal Published:

PUBLICATION TYPE: Research Support, Non-U.S. Gov

Journal: Journal of the American Chemical Society

VOLUME: 126

Page Numbers: 4504-5

Journal Abbreviation: J. Am. Chem. Soc.

ISSN: 0002-7863

DAY: 14

MONTH: Apr

YEAR: 2004

Distributed computing and NMR constraint-based high-resolution structure determination: applied for bioactive Peptide endothelin-1 to determine C-terminal folding. Information

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LANGUAGE: eng

NlmUniqueID: 7503056

Distributed computing and NMR constraint-based high-resolution structure determination: applied for bioactive Peptide endothelin-1 to determine C-terminal folding. Keywords Mesh Terms:

KEYWORDS: Thermodynamics

MESH TERMS: methods

Chemical & Substance for Abstract: Distributed computing and NMR constraint-based high-resolution structure determination: applied for bioactive Peptide endothelin-1 to determine C-terminal folding. Information

Substance Name: Endothelin-1

Registry Number: 0

Grant and Affiliation Information for Distributed computing and NMR constraint-based high-resolution structure determination: applied for bioactive Peptide endothelin-1 to determine C-terminal folding.

AFFILIATION: Informatics and Knowledge Management at Novartis Institutes for BioMedical Research, Tsukuba Research Institute, Ohkubo 8, Tsukuba, Ibaraki, 300-2611 Japan. hiroyuki.takashima@pharma.novartis.com

Country: United States

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MEDLINETA: J Am Chem Soc

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