Molecular Motion Algorithms

A. Barozet, K. Molloy, M. Vaisset, T. Siméon, J. Cortés. A reinforcement-learning-based approach to enhance exhaustive protein loop sampling, Bioinformatics, 36(4): 1099-1106, 2020, doi: 10.1093/bioinformatics/btz684, hal_id: hal-02289207 S. Abb, N. Tarrat, J. Cortés, B. Andriyevsky, L. Harnau, J.C. Schön, S. Rauschenbach, K. Kern. Carbohydrate self-assembly at surfaces: STM imaging of sucrose conformation and ordering on Cu(100), Angewandte Chemie International Edition, 58(25): 8336-8340, 2019, doi: 10.1002/anie.201901340, hal_id: hal-02146428 S. Abb, N. Tarrat, J. Cortés, B. Andriyevsky, L. Harnau, J.C. Schön, S. Rauschenbach, K. Kern. Polymorphism in carbohydrate self-assembly at surfaces: STM imaging and theoretical modelling of trehalose on Cu(100), RSC Advances, 9(61): 35813-35819, 2019, doi: 10.1039/C9RA06764G, hal_id: hal-02370437 A. Charpentier, D. Mignon, S. Barbe, J. Cortés, T. Schiex, T. Simonson, D. Allouche. Variable neighborhood search with cost function networks to solve large computational protein design problems, Journal of Chemical Information and Modeling, 59(1): 127-136, 2019, doi: 10.1021/acs.jcim.8b00510, hal_id: hal-01943616 A. Estaña, M. Ghallab, P. Bernadó, J. Cortés. Investigating the formation of structural elements in proteins using local sequence-dependent information and a heuristic search algorithm, Molecules, 24(6): 1150, 2019, doi: 10.3390/molecules24061150, hal_id: hal-02080026 K. Molloy, L. Denarie, M. Vaisset, T. Siméon, J. Cortés. Simultaneous system design and path planning: a sampling-based algorithm., The International Journal of Robotics Research, 38(2-3): 375-387, 2019, doi: 10.1177/0278364918783054, hal_id: hal-01834414 A. Estaña, N. Sibille, E. Delaforge, M. Vaisset, J. Cortés, P. Bernadó. Realistic ensemble models of intrinsically disordered proteins using a structure-encoding coil database, Structure, 27(5): 381-391.e2, 2019, doi: 10.1016/j.str.2018.10.016, hal_id: hal-01954977 A. Estaña, K. Molloy, M. Vaisset, N. Sibille, T. Siméon, P. Bernadó, J. Cortés. Hybrid parallelization of a multi-tree path search algorithm: Application to highly-flexible biomolecules, Parallel Computing, 77: 84-100, 2018, doi: 10.1016/j.parco.2018.06.005, hal_id: hal-01823694 L. Denarie, I. Al-Bluwi, M. Vaisset, T. Siméon, J. Cortés. Segmenting proteins into tripeptides to enhance conformational sampling with Monte Carlo methods, Molecules, 23(2): 373, 2018, doi: 10.3390/molecules23020373, hal_id: hal-01708710 A. Barozet, M. Bianciotto, T. Siméon, H. Minoux, J. Cortés. Conformational changes in antibody Fab fragments upon binding and their consequences on the performance of docking algorithms, Immunology Letters, 200: 5-15, 2018, doi: 10.1016/j.imlet.2018.06.002, hal_id: hal-01823695 M. Jusot, D. Stratmann, M. Vaisset, J. Chomilier, J. Cortés. Exhaustive exploration of the conformational landscape of small cyclic peptides using a robotics approach, Journal of Chemical Information and Modeling, 58(11): 2355-2368, 2018, doi: 10.1021/acs.jcim.8b00375, hal_id: hal-01893751 T.N. Cordeiro, F. Herranz-Trillo, A. Urbanek, A. Estaña, J. Cortés, N. Sibille, P. Bernadó. Structural characterization of highly flexible proteins by small-angle scattering, Advances in Experimental Medicine and Biology, 107-129, 2017, doi: 10.1007/978-981-10-6038-0_7, hal_id: hal-01664316 J.C. Schön, C. Oligschleger, J. Cortés. Prediction and clarification of structures of (bio)molecules on surfaces-a review, Zeitschrift für Naturforschung, B : Chemical Sciences, 71(5): 352-374, 2016, doi: 10.1515/znb-2015-0222, hal_id: hal-01295377 L. Tapia, J. Cortés, A. Shehu, J. Chen. Foreword on special issue on robotics methods for structural and dynamic modeling of molecular systems, Robotica, 34(08): 1677-1678, 2016, doi: 10.1017/S0263574716000370, hal_id: hal-01942773 D. Devaurs, K. Molloy, M. Vaisset, A. Shehu, T. Siméon, J. Cortés. Characterizing energy landscapes of peptides using a combination of stochastic algorithms, IEEE Transactions on NanoBioscience, 14(5): 545-552, 2015, doi: 10.1109/TNB.2015.2424597, hal_id: hal-01143833 D. Devaurs, L. Bouard, M. Vaisset, C. Zanon, I. Al-Bluwi, R. Iehl, T. Siméon, J. Cortés. MoMA-LigPath: A web server to simulate protein-ligand unbinding, Nucleic Acids Research, 41: 297-302, 2013, doi: 10.1093/nar/gkt380, hal_id: hal-00843321 I. Al-Bluwi, T. Siméon, J. Cortés. Motion planning algorithms for molecular simulations: A survey, Computer Science Review, 6(4): 125-143, 2012, doi: 10.1016/j.cosrev.2012.07.002, hal_id: hal-01982596 G. Paës, J. Cortés, T. Siméon, M. O'Donohue, V. Tran. Thumb-loops up for catalysis: a structure/function investigation of a functional loop movement in a GH11 xylanase, Computational and Structural Biotechnology Journal, 1(2): e201207001, 2012, doi: 10.5936/csbj.201207001, hal_id: hal-01267831 L. Jaillet, F.J. Corcho, J.J. Pérez, J. Cortés. A randomized tree construction algorithm to explore energy landscapes, Journal of Computational Chemistry, 32(16): 3464-3474, 2011, doi: 10.1002/jcc.21931, hal_id: hal-01894030 Y. Li, J. Cortés, T. Siméon. Enhancing systematic protein-protein docking methods using ray casting: Application to ATTRACT, Proteins - Structure, Function and Bioinformatics, 79(11): 3037-3049, 2011, doi: 10.1002/prot.23127, hal_id: hal-01982609 S. Barbe, J. Cortés, T. Siméon, P. Monsan, M. Remaud-Siméon, I. André. A mixed molecular modeling-robotics approach to investigate lipase large molecular motions, Proteins - Structure, Function and Bioinformatics, 79(8): 2517-2529, 2011, doi: 10.1002/prot.23075, hal_id: hal-01982630 J. Cortés, S. Barbe, M. Erard, T. Siméon. Encoding molecular motions in voxel maps, IEEE/ACM Transactions on Computational Biology and Bioinformatics, 8(2): 557-563, 2011, doi: 10.1109/TCBB.2010.23, hal_id: hal-01985823 J. Cortés, D.T. Le, R. Iehl, T. Siméon. Simulating ligand-induced conformational changes in proteins using a mechanical disassembly method, Physical Chemistry Chemical Physics, 12(29): 8268-8276, 2010, doi: 10.1039/C002811H, hal_id: hal-01986237 V. Lafaquière, S. Barbe, S. Puech-Guenot, D. Guieysse, J. Cortés, P. Monsan, T. Siméon, I. André, M. Remaud-Siméon. Control of lipase enantioselectivity by engineering the substrate binding site and access channel, ChemBioChem, 10(17): 2760-2771, 2009, doi: 10.1002/cbic.200900439, hal_id: hal-01986285 S. Kirillova, J. Cortés, A. Stefaniu, T. Siméon. An NMA-guided path planning approach for computing large-amplitude conformational changes in proteins, Proteins - Structure, Function and Bioinformatics, 70(1): 131-143, 2008, doi: 10.1002/prot.21570, hal_id: hal-01987938 J. Cortés, T. Siméon, V. Ruiz-de-Angulo, D. Guieysse, M. Remaud-Siméon, V. Tran. A path planning approach for computing large-amplitude motions of flexible molecules, Bioinformatics, 21(Suppl 1): i116-i125, 2005, doi: 10.1093/bioinformatics/bti1017, hal_id: hal-01988625 J. Cortés, T. Siméon, M. Remaud-Siméon, V. Tran. Geometric algorithms for the conformational analysis of long protein loops, Journal of Computational Chemistry, 25(7): 956-967, 2004, doi: 0.1002/jcc.20021, hal_id: hal-01987902