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Poster communications

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

Maria Ruiz­ Echartea 1 Isaure Chauvot de Beauchêne 1 David Ritchie 1
1 CAPSID - Computational Algorithms for Protein Structures and Interactions
Inria Nancy - Grand Est, LORIA - AIS - Department of Complex Systems, Artificial Intelligence & Robotics
Abstract : 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.
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Poster communications
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https://hal.inria.fr/hal-01929546
Contributor : David Ritchie <>
Submitted on : Wednesday, November 21, 2018 - 11:44:30 AM
Last modification on : Tuesday, December 18, 2018 - 4:40:22 PM
Long-term archiving on: : Friday, February 22, 2019 - 1:25:20 PM

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Maria 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⟩

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