EROS: A Protein Docking Algorithm Using a Quaternion Pi-Ball Representation for Exhaustive and Accelerated Exploration of 3D Rotational Space - Inria - Institut national de recherche en sciences et technologies du numérique
Poster Année : 2018

EROS: A Protein Docking Algorithm Using a Quaternion Pi-Ball Representation for Exhaustive and Accelerated Exploration of 3D Rotational Space

Résumé

Proteins are involved in many essential cellular processes of living organisms. Proteins form macro complexes joining themselves to other proteins to carry out these processes. Therefore, to know the 3D structures of such complexes is of biomedical interest. Protein­protein docking algorithms aim to predict how two proteins interact with each other to form a 3D complex. Docking algorithms need to fulfill two main tasks: (1) sampling all the possible relative positions of the two proteins and (2) computing the interaction energy at each position to find the minimum energy (= the best solution). Obtaining the interaction energy is a computationally expensive task. We are developing a new algorithm based on the ATTRACT coarse­grained force­field [1] and using a quaternion Pi-­ball representation to accelerate the search of the 3D rotational space.
Fichier principal
Vignette du fichier
posterAPIL2018.pdf (3.25 Mo) Télécharger le fichier
Origine Fichiers produits par l'(les) auteur(s)

Dates et versions

hal-01929546 , version 1 (21-11-2018)

Identifiants

  • HAL Id : hal-01929546 , version 1

Citer

Maria Elisa Ruiz­ Echartea, Isaure Chauvot de Beauchêne, David Ritchie. EROS: A Protein Docking Algorithm Using a Quaternion Pi-Ball Representation for Exhaustive and Accelerated Exploration of 3D Rotational Space. APIL 2018 - Journée d'automne de l'Ecole Doctorale IAEM-Lorraine, Nov 2018, Nancy, France. ⟨hal-01929546⟩
85 Consultations
78 Téléchargements

Partager

More