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Molecular dynamics simulations of conserved Hox protein hexapeptides. I. Folding behavior in water solution
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
2007 (engelsk)Inngår i: Journal of Molecular Structure: THEOCHEM, ISSN 0166-1280, Vol. 810, nr 1-3, s. 113-120Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Molecular dynamics simulations of hexapeptides TFDWMK and LFPWMR; the highly conserved regions of Hox proteins Hox B1 and Hox B8, respectively, are carried out starting from extended structures to investigate their conformational space in water solution. In addition, we have studied TADWMK and TADAMK, where the aromatic residues Phenylalanine and Tryptophan were successively substituted for Alanine to investigate effects from the presence/absence of aromatic amino acids and interactions between them to folding behavior. The backbone of the hexapeptides in all simulations folds to a similar conformation found in experimental studies in solution. Intramolecular, hydrophobically driven interactions between the aromatic residues and internal hydrogen bonds are found to stabilize the conformations.

sted, utgiver, år, opplag, sider
2007. Vol. 810, nr 1-3, s. 113-120
Emneord [en]
Hox hexapeptide, cluster analysis, MD simulation, peptide folding
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-37129DOI: 10.1016/j.theochem.2007.02.007ISI: 000246744400014Scopus ID: 2-s2.0-34247168606OAI: oai:DiVA.org:kth-37129DiVA, id: diva2:432185
Tilgjengelig fra: 2011-08-01 Laget: 2011-08-01 Sist oppdatert: 2017-12-08bibliografisk kontrollert

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