TY - JOUR
T1 - Conformational templates for rational drug design
T2 - Flexibility of cyclo(D-Pro1Ala2-Ala3-Ala4-Ala 5) in DMSO solution
AU - Zhang, Xiaoming
AU - Nikiforovich, Gregory V.
AU - Marshall, Garland R.
PY - 2007/6/14
Y1 - 2007/6/14
N2 - Long MD simulations (100 ns) for the important model cyclopentapeptide cyclo(D-Pro1-Ala2-Ala3-Ala4-Ala 5) 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 Ala4 was present only in a minor conformer.
AB - Long MD simulations (100 ns) for the important model cyclopentapeptide cyclo(D-Pro1-Ala2-Ala3-Ala4-Ala 5) 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 Ala4 was present only in a minor conformer.
UR - http://www.scopus.com/inward/record.url?scp=34250902493&partnerID=8YFLogxK
U2 - 10.1021/jm070084n
DO - 10.1021/jm070084n
M3 - Article
C2 - 17497764
AN - SCOPUS:34250902493
SN - 0022-2623
VL - 50
SP - 2921
EP - 2925
JO - Journal of Medicinal Chemistry
JF - Journal of Medicinal Chemistry
IS - 12
ER -