Výsledky vyhledávání - "Franck Quessette"

Akademický článek

Improving graphs of cycles approach to structural similarity of molecules.

Autor: Stefi Nouleho Ilemo, Dominique Barth, Olivier David, Franck Quessette, Marc-Antoine Weisser, Dimitri Watel

Publikováno v: PLoS ONE, Vol 14, Iss 12, p e0226680 (2019)

This paper focuses on determining the structural similarity of two molecules, i.e., the similarity of the interconnection of all the elementary cycles in the corresponding molecular graphs. In this paper, we propose and analyze an algorithmic approac

Externí odkaz: https://doaj.org/article/2944bc9d8d0046cf847cbadac6bf173a

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GaTewAY : Graph theory-based software for automatic analysis of molecular conformers generated over time

Autor: Sana Bougueroua, Franck Quessette, Dominique Barth, Marie-Pierre Gaigeot

GaTewAY is a post-processing tool for molecular dynamics (MD) simulation databased on graph theoretical techniques. The main idea is to construct 2D graphs from the 3D structures. Then, GaTewAY identifies the conformations over time based on the dyna

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9b36e034a17c7c178cb018485747c1d4
https://doi.org/10.26434/chemrxiv-2022-1d5x8-v2

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GaTewAY : Graph theory based software for an automatic analyses of molecular conformers generated over time

Autor: sana bougueroua, Franck Quessette, Dominique Barth, Marie-Pierre Gaigeot

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8cefa57d3aba5aaf00b454d303076a23
https://doi.org/10.26434/chemrxiv-2022-1d5x8

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Graph theory for automatic structural recognition in molecular dynamics simulations

Autor: Simone Pezzotti, Sandrine Vial, Marie-Pierre Gaigeot, Riccardo Spezia, Franck Quessette, Dominique Barth, Sana Bougueroua

Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2018, 149 (18), pp.184102. ⟨10.1063/1.5045818⟩
Journal of Chemical Physics, 2018, 149 (18), pp.184102. ⟨10.1063/1.5045818⟩

International audience; Graph theory algorithms have been proposed in order to identify, follow in time, and statistically analyze the changes in conformations that occur along molecular dynamics (MD) simulations. The atomistic granularity level of t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::08d3c559839e015c1b7545f77fb8c7c7
https://hal.archives-ouvertes.fr/hal-02006601

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Bin packing with fragmentable items: Presentation and approximations

Autor: Franck Quessette, Bertrand LeCun, Marc-Antoine Weisser, Thierry Mautor

Publikováno v: Theoretical Computer Science
Theoretical Computer Science, Elsevier, 2015, 602, ⟨10.1016/j.tcs.2015.08.005⟩

International audience; We consider a variant of the Bin Packing Problem dealing with fragmentable items. Given a fixed number of bins, the objective is to put all the items into the bins by splitting them in a minimum number of fragments. This probl

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1f372c2ca2b0973f13600c54b35382a9
https://doi.org/10.1016/j.tcs.2015.08.005

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Can one and two-dimensional solid-state NMR fingerprint zeolite framework topology?

Autor: Francis Taulelle, Franck Quessette, Charlotte Martineau, Dominique Barth, Sandrine Vial

Publikováno v: Solid State Nuclear Magnetic Resonance. 65:84-88

In this contribution, we have explored the potential and strength of one-dimensional (1D) (29)Si and two-dimensional (2D) (29)S-(29)Si and (29)Si-(17)O NMR as invariants of non-oriented graph for fingerprinting zeolite frameworks. 1D and 2D (29)Si NM

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d149497b9255155a3fca5434922bca9e
https://doi.org/10.1016/j.ssnmr.2014.10.002

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XBorne 2016: A Brief Introduction

Autor: Dimitris Vekris, Youssef Ait El Mahjoub, Franck Quessette, Jean-Michel Fourneau

Publikováno v: Communications in Computer and Information Science ISBN: 9783319472164
ISCIS

We present the new version of XBorne a software tool for the probabilistic modeling with Markov chains. The tool which has been developed initially as a testbed for the algorithmic stochastic comparisons of stochastic matrices and Markov chains, is n

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::fcaef03d9d887d1532e614734d47a77d
https://doi.org/10.1007/978-3-319-47217-1_15

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Stochastic Bounds for Markov Chains with the Use of GPU

Autor: Jarosław Bylina, Jean-Michel Fourneau, Marek Karwacki, Franck Quessette, Nihal Pekergin

Publikováno v: Computer Networks ISBN: 9783319194189
CN

The authors present a new approach to find stochastic bounds for a Markov chain – namely with the use of the GPU for computing the bounds. A known algorithm [1, 2] is used and it is rewritten to suit the GPU architecture with the cooperation of the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::85e3b929d3343d448e15656b896c0799
https://doi.org/10.1007/978-3-319-19419-6_34

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Efficient Generation of Stable Planar Cages for Chemistry

Autor: Dominique Barth, Sandrine Vial, Franck Quessette, Vincent Reinhard, Olivier David, Yann Strozecki

Publikováno v: Experimental Algorithms ISBN: 9783319200859
SEA

In this paper we describe an algorithm which generates all colored planar maps with a good minimum sparsity from simple motifs and rules to connect them. An implementation of this algorithm is available and is used by chemists who want to quickly gen

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::7b17a91ebd591338738ec304efb7bb78
https://doi.org/10.1007/978-3-319-20086-6_18

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A New Graph Algorithm for the Analysis of Conformational Dynamics of Molecules

Autor: Sana Bougueroua, Marie-Pierre Gaigeot, Riccardo Spezia, Franck Quessette, Dominique Barth, Sandrine Vial

Publikováno v: Information Sciences and Systems 2015 : 30th International Symposium on Computer and Information Sciences (ISCIS 2015)
Springer. Information Sciences and Systems 2015 : 30th International Symposium on Computer and Information Sciences (ISCIS 2015), 363, pp.319, 2015
Lecture Notes in Electrical Engineering ISBN: 9783319226347
ISCIS

In molecular dynamics, there can be conformational dynamics of molecules. To identify the conformational space, chemists take a serie of snapshots of molecule at regular time then they try to analyze them by their eyes. When a serie contains thousand

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6222ce38c9710fbe29a6514f8b2cfa4a
https://hal.archives-ouvertes.fr/hal-01220093

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