title: Molecular dynamics simulation in vacuo and in solution of [Aib5,6-D-Ala8] cyclolinopeptide A: a conformational and comparative study.
abstract: 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.
authors.affiliation: Centro di Studio di Biocristallografia del C.N.R., Dipartimento di Chimica, Napoli, Italy.
authors.forename: M
authors.initials: M
authors.lastname: Saviano
authors.forename: F
authors.initials: F
authors.lastname: Rossi
authors.forename: V
authors.initials: V
authors.lastname: Pavone
authors.forename: B
authors.initials: B
authors.lastname: Di Blasio
authors.forename: C
authors.initials: C
authors.lastname: Pedone
mesh_terms: 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
chemical_list: D010456:Peptides, Cyclic; D012996:Solutions; C055018:cyclolinopeptide A; D008043:Linseed Oil