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Memorias de investigación
Artículos en revistas:
Computational study of ligand binding in lipid transfer proteins: Structures, interfaces, and free energies of protein-lipid complexes
Año:2012
Áreas de investigación
  • Química física
Datos
Descripción
Plant nonspecific lipid transfer proteins (nsLTPs) bind a wide variety of lipids, which allows them to perform disparate functions. Recent reports on their multifunctionality in plant growth processes have posed new questions on the versatile binding abilities of these proteins. The lack of binding specificity has been customarily explained in qualitative terms on the basis of a supposed structural flexibility and nonspecificity of hydrophobic protein-ligand interactions. We present here a computational study of protein-ligand complexes formed between five nsLTPs and seven lipids bound in two different ways in every receptor protein. After optimizing geometries inmolecular dynamics calculations, we computed Poisson- Boltzmann electrostatic potentials, solvation energies, properties of the protein-ligand interfaces, and estimates of binding free energies of the resulting complexes. Our results provide the first quantitative information on the ligand abilities of nsLTPs, shed new light into protein-lipid interactions, and reveal new features which supplement commonly held assumptions on their lack of binding specificity.
Internacional
Si
JCR del ISI
Si
Título de la revista
Journal of Computational Chemistry
ISSN
0192-8651
Factor de impacto JCR
4,583
Información de impacto
Datos JCR del año 2011
Volumen
33
DOI
10.1002/jcc.23012
Número de revista
22
Desde la página
1831
Hasta la página
1844
Mes
SIN MES
Ranking
Esta actividad pertenece a memorias de investigación
Participantes
  • Autor: Luis Fernandez Pacios (UPM)
  • Autor: Cristina Gomez Casado (UPM)
  • Autor: Leticia Tordesillas Villuendas (UPM)
  • Autor: Aranzazu Palacín Gómez (UPM)
  • Autor: Maria Rosa Sanchez-Monge Y Laguna de Rins (UPM)
  • Autor: Araceli Diaz Perales (UPM)
Grupos de investigación, Departamentos, Centros e Institutos de I+D+i relacionados
  • Creador: Grupo de Investigación: Biotecnología de Proteínas Vegetales
  • Centro o Instituto I+D+i: Centro de Biotecnología y Genómica de Plantas, CBGP
  • Departamento: Biotecnología
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