Projets par an
Résumé
The aim of our study is the development of a method for calculating the interface of dimerization of protein-protein complexes based on simplified medium-resolution structures. In particular, we wished to evaluate if the existing concepts for the computation of the Solvent-Accessible Surface Area (SASA) of macromolecules could be applied to medium-resolution models. Therefore, we selected a set of 140 protein chains and computed their reduced representations by topological analysis of their electron density maps at 2.85 Å crystallographic resolution. This procedure leads to a limited number of critical points (CPs) that can be identified and associated to backbone and side-chain parts. To evaluate the SASA and interfaces of dimerization of the reduced representations, we chose and modified two existing programs that calculate the SASA of atomic representations, and tested (1) several radii tables of amino acids, (2) the influence of the backbone and side-chain points, and (3) the radius of the solvent molecule, which rolls over the surface. The results are shown in terms of relative error compared to the values calculated on the corresponding atomic representations of the proteins.
langue originale | Anglais |
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Pages (de - à) | 1117-1126 |
Nombre de pages | 10 |
journal | Journal of Computational Chemistry |
Volume | 25 |
Numéro de publication | 9 |
Les DOIs | |
Etat de la publication | Publié - 15 juil. 2004 |
Empreinte digitale
Examiner les sujets de recherche de « Evaluation of the Protein Solvent-Accessible Surface Using Reduced Representations in terms of Critical Points of the Electron Density ». Ensemble, ils forment une empreinte digitale unique.-
Analyse multirésolution de cartes de densité électronique
Leherte, L., Vercauteren, D. & Meurice, N.
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Projet: Recherche
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Leherte, L., Vercauteren, D. & Becue, A.
1/09/98 → 31/12/04
Projet: Projet de thèse
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Etude de la complémentarité de forme dans les systèmes supramoléculaires par analyse topologique
Leherte, L., Vercauteren, D., Becue, A., Becue, A. & Meurice, N.
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Projet: Recherche
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