Conformational templates for rational drug design: flexibility of cyclo(D-Pro1-Ala2-Ala3-Ala4-Ala5) in DMSO solution.

Conformational templates for rational drug design: flexibility of cyclo(D-Pro1-Ala2-Ala3-Ala4-Ala5) in DMSO solution. Research Abstract Details 

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Conformational templates for rational drug design: flexibility of cyclo(D-Pro1-Ala2-Ala3-Ala4-Ala5) in DMSO solution. Abstract Text:

Xiaoming Zhang,Gregory V Nikiforovich,Garland R Marshall,

Long MD simulations (100 ns) for the important model cyclopentapeptide cyclo(D-Pro1-Ala2-Ala3-Ala4-Ala5) were performed in explicit DMSO solution using both OPLS-AA and AMBER03 force fields. Simulations revealed conformational transitions between two main conformers, a predominant one (population 93-99%) and a minor conformer (population 0.4-6.7%). These results are in excellent agreement with 20 experimental proton-proton distances estimated for this cyclopentapeptide. The previously discussed gamma-turn-like conformation for Ala4 was present only in a minor conformer.

Conformational templates for rational drug design: flexibility of cyclo(D-Pro1-Ala2-Ala3-Ala4-Ala5) in DMSO solution. Publishing Authors By Initials

X Zhang,GV Nikiforovich,GR Marshall,

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

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Conformational templates for rational drug design: flexibility of cyclo(D-Pro1-Ala2-Ala3-Ala4-Ala5) in DMSO solution. Journal Published:

PUBLICATION TYPE: Research Support, N.I.H., Extr

Journal: Journal of medicinal chemistry

VOLUME: 50

Page Numbers: 2921-5

Journal Abbreviation: J. Med. Chem.

ISSN: 0022-2623

DAY: 11

MONTH: 05

YEAR: 2007

Conformational templates for rational drug design: flexibility of cyclo(D-Pro1-Ala2-Ala3-Ala4-Ala5) in DMSO solution. Information

Number of References:

LANGUAGE: eng

NlmUniqueID: 9716531

Conformational templates for rational drug design: flexibility of cyclo(D-Pro1-Ala2-Ala3-Ala4-Ala5) in DMSO solution. Keywords Mesh Terms:

KEYWORDS: Thermodynamics

MESH TERMS: chemistry

Chemical & Substance for Abstract: Conformational templates for rational drug design: flexibility of cyclo(D-Pro1-Ala2-Ala3-Ala4-Ala5) in DMSO solution. Information

Substance Name: Dimethyl Sulfoxide

Registry Number: 67-68-5

Grant and Affiliation Information for Conformational templates for rational drug design: flexibility of cyclo(D-Pro1-Ala2-Ala3-Ala4-Ala5) in DMSO solution.

AFFILIATION: Department of Biochemistry and Molecular Biophysics, Washington University School of Medicine, St. Louis, Missouri 63110, USA.

Country: United States

AGENCY: United States NIGMS

GRANT: GM 68460

ACRONYM: GM

MEDLINETA: J Med Chem

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