Molecular dynamics simulation in vacuo and in solution of [Aib5,6-D-Ala8] cyclolinopeptide A: a conformational and comparative study.
The conformation of a Cyclolinopeptide A analogue, c-(Pro-Pro-Phe-Phe-Aib-Aib-Ile-D-Ala-Val), has been investigated by means of molecular dynamics simulations, in various molecular environments. The molecular dynamics results are compared with that obtained for Cyclolinopeptide A and a detailed analysis of the different behaviour for the two compounds is reported. A complete analysis of hydrogen bonds is presented.
Saviano
M
M
Centro di Studio di Biocristallografia del C.N.R., Dipartimento di Chimica, Napoli, Italy.
Rossi
F
F
Pavone
V
V
Di Blasio
B
B
Pedone
C
C
D000595:Amino Acid Sequence; D006860:Hydrogen Bonding; D008043:Linseed Oil / Q000737:chemistry*; D008958:Models, Molecular; D008969:Molecular Sequence Data; D010456:Peptides, Cyclic / Q000737:chemistry*; D011487:Protein Conformation; D012996:Solutions; D013329:Structure-Activity Relationship; D014961:X-Ray Diffraction
D010456:Peptides, Cyclic; D012996:Solutions; C055018:cyclolinopeptide A; D008043:Linseed Oil