Artículos en revistas:
Computational study of ligand binding in lipid transfer proteins: Structures, interfaces, and free energies of protein-lipid complexes
Computational study of ligand binding in lipid transfer proteins: Structures, interfaces, and free energies of protein-lipid complexes
Año:2012
Áreas de investigación
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Química física
Datos
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Descripción
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| 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. | |
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Internacional
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JCR del ISI
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Título de la revista
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Journal of Computational Chemistry |
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ISSN
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0192-8651 |
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Factor de impacto JCR
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4,583 |
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Información de impacto
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Datos JCR del año 2011 |
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Volumen
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33 |
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DOI
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10.1002/jcc.23012 |
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Número de revista
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22 |
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Desde la página
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1831 |
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Hasta la página
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1844 |
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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
S2i 2023 Observatorio de investigación @ UPM con la colaboración del Consejo Social UPM
Cofinanciación del MINECO en el marco del Programa INNPACTO (IPT-020000-2010-22)