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GPU accelerated implementation of NCI calculations using promolecular density

Gaëtan Rubez , Jean-Matthieu Etancelin , Xavier Vigouroux , Michael Krajecki , Jean-Charles Boisson , et al.
Journal of Computational Chemistry, 2017, 38 (14), pp.1071-1083. ⟨10.1002/jcc.24786⟩
Journal articles hal-01497623v1

Parallel strategies for an inverse docking method

Romain Vasseur , Stéphanie Baud , Luiz Angelo Steffenel , Xavier Vigouroux , Laurent Martiny , et al.
the 20th European MPI Users' Group Meeting, Sep 2013, Madrid, France. ⟨10.1145/2488551.2488584⟩
Conference papers hal-01709088v1
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Deploying a fault-tolerant computing middleware over Grid'5000: performance analysis of CONFIIT and its integration with a quantum molecular docking application

Luiz Angelo Steffenel , Jean-Charles Boisson , Chantal Barberot , Stéphane Gérard , Eric Hénon , et al.
4th Grid'5000 Spring School, Apr 2011, Reims, France. paper #7
Conference papers hal-00587418v1

Inverse docking method for new proteins targets identification: A parallel approach

Romain Vasseur , Stéphanie Baud , Luiz Angelo Steffenel , Xavier Vigouroux , Laurent Martiny , et al.
Parallel Computing, 2015, 42, pp.48 - 59. ⟨10.1016/j.parco.2014.09.008⟩
Journal articles hal-01709658v1