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.
复制标题
合理药物设计的构象模板：环(D-Pro1-Ala2-Ala3-Ala4-Ala5)在DMSO溶液中的灵活性。
DOI：
10.1021/jm070084n
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发表时间：
2007
影响因子：
7.3
通讯作者：
Marshall,GarlandR
中科院分区：
文献类型：
--
作者：
Zhang,Xiaoming;Nikiforovich,GregoryV;Marshall,GarlandR
Long MD simulations (100 ns) for the important model cyclopentapeptidecyclo(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 γ-turn-like conformation for Ala4was present only in a minor conformer.
