A molecular mechanical study of the structure of poly(alpha-aminoisobutyric acid).
A molecular mechanical study has been carried out to determine the most favorable conformation of poly(Aib) both in solution and in the solid state. An energetic approach to the packing has been carried out by studying the stability of pairs of poly(Aib) chains. The study reveals a higher stability of a 3(10)-helix when forming part of a dimer whereas in isolated molecules the alpha-helix structure seems to be more stable depending on the length of the chain and dielectric constant of the environment.
Alemán
C
C
Dpto. d'Enginyeria Quimica, UPC, ETS d'Enginyers Industrials, Barcelona, Spain.
Subirana
J A
JA
Perez
J J
JJ
D000621:Aminoisobutyric Acids / Q000737:chemistry*; D002151:Calorimetry; D011487:Protein Conformation; D013329:Structure-Activity Relationship
D000621:Aminoisobutyric Acids; C100049:2-aminoisobutyric acid