INVESTIGADORES
VEGA HISSI esteban Gabriel
artículos
Título:
A full conformational space analysis of bilirubin
Autor/es:
VEGA HISSI, E.G.; GARRO MARTÍNEZ, J.C.; ZAMARBIDE, G.N.; ESTRADA, M.R.; KNAK JENSEN, S.J.; TOMÁS-VERT, F.; CSIZMADIA, I.G
Revista:
JOURNAL OF MOLECULAR STRUCTURE THEOCHEM
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Año: 2009 vol. 911 p. 24 - 29
ISSN:
0166-1280
Resumen:
Ab initio methods were utilized in a gas-phase systematic conformational search of bilirubin conformers. The whole molecule was divided into four fragments. Most stable conformers of them were employed to build 196 conformers of the complete bilirubin molecule. Initial geometries were optimized using HF/3-21G level of theory and the minimum energy conformers were then reoptimized at B3LYP/6-31G(d) level. Ridge-tile conformer was the most stable one, in perfect agreement with X-ray data. We found that while tetrapyrrole backbone shows some flexibility, propionic acid side chains have a greater influence in bilirubin conformation because they can interact through different hydrogen bond patterns with the backbone and between them.
