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2024Mechanism of action of phthalazinone derivatives against rabies virus., Antiviral Res 2024 Apr; 224(): 105838.
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2022Building Protein Atomic Models from Cryo-EM Density Maps and Residue Co-Evolution., Biomolecules 2022 Sep; 12(9): .
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2022Deciphering the Molecular Interaction Between the Adhesion G Protein-Coupled Receptor ADGRV1 and its PDZ-Containing Regulator PDZD7., Front Mol Biosci 2022 ; 9(): 923740.
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2021InDeep: 3D fully convolutional neural networks to assist in silico drug design on protein-protein interactions., Bioinformatics 2022 Feb; 38(5): 1261-1268.
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2018Target engagement and binding mode of an anti-tuberculosis drug to its bacterial target deciphered in whole living cells by NMR., Biochemistry. 2019 Feb 12;58(6):526-533. doi: 10.1021/acs.biochem.8b00975. .
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2018Ordering Protein Contact Matrices, Comput Struct Biotechnol J. 2018 Mar;16:140-56.
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2016Automated structure modeling of large protein assemblies using crosslinks as distance restraints, Nat. Methods 2016 Jun;13(6):515-20.
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2015Neisseria meningitidis Type IV Pili Composed of Sequence Invariable Pilins Are Masked by Multisite Glycosylation, PLoS Pathog. 2015 Sep;11(9):e1005162.
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2015Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel., Bioinformatics 2016 Jan; 32(1): 85-95.
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2015Temperature Accelerated Molecular Dynamics with Soft-Ratcheting Criterion Orients Enhanced Sampling by Low-Resolution Information, J Chem Theory Comput 2015 Jul;11(7):3446-54.
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2015Identification of binding sites and favorable ligand binding moieties by virtual screening and self-organizing map analysis, BMC Bioinformatics 2015 Mar;16:93.
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2014An automatic tool to analyze and cluster macromolecular conformations based on self-organizing maps, Bioinformatics 2015 May;31(9):1490-2.
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2014Distinct docking and stabilization steps of the Pseudopilus conformational transition path suggest rotational assembly of type IV pilus-like fibers, Structure 2014 May;22(5):685-96.
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2014Functional motions modulating VanA ligand binding unraveled by self-organizing maps, J Chem Inf Model 2014 Jan;54(1):289-301.
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2013Stabilization of the integrase-DNA complex by Mg2+ ions and prediction of key residues for binding HIV-1 integrase inhibitors, Proteins 2014 Mar;82(3):466-78.
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2012A convective replica-exchange method for sampling new energy basins, J Comput Chem 2013 Jan;34(2):132-40.
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2012Contact-based ligand-clustering approach for the identification of active compounds in virtual screening, Adv Appl Bioinform Chem 2012;5:61-79.
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2009Automatic clustering of docking poses in virtual screening process using self-organizing map, Bioinformatics 2010 Jan;26(1):53-60.
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2008The key-role of tyrosine 155 in the mechanism of prion transconformation as highlighted by a study of sheep mutant peptides, Peptides 2008 Jul;29(7):1073-84.