Convex-PL: a novel knowledge-based potential for protein-ligand interactions deduced from structural databases using convex optimization
Maria Kadukova
,
Sergei Grudinin
Journal articles
hal-01591154v1
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AnAnaS: Software for Analytical Analysis of Symmetries in Protein Structures
Guillaume Pagès
,
Sergei Grudinin
Book sections
hal-02931690v1
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Hydroxylation of antitubercular drug candidate, SQ109, by mycobacterial cytochrome P450
Sergey Bukhdruker
,
Tatsiana Varaksa
,
Irina Grabovec
,
Egor Marin
,
Polina Shabunya
et al.
Journal articles
hal-02931707v1
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Controlled‐advancement rigid‐body optimization of nanosystems
Petr Popov
,
Sergei Grudinin
,
Andrii Kurdiuk
,
Pavel Buslaev
,
Stephane Redon
et al.
Journal articles
hal-02315276v1
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User Guide for AnAnaS : Analytical Analyzer of Symmetries
Guillaume Pagès
,
Sergei Grudinin
2017
Preprints, Working Papers, ...
hal-01644987v1
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KORP-PL: a coarse-grained knowledge-based scoring function for protein-ligand interactions
Maria Kadukova
,
Karina dos Santos Machado
,
Pablo Chacón
,
Sergei Grudinin
Journal articles
hal-02931666v1
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Docking of small molecules to farnesoid X receptors using AutoDock Vina with the Convex-PL potential: lessons learned from D3R Grand Challenge 2
Maria Kadukova
,
Sergei Grudinin
Journal articles
hal-01591157v1
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Eurecon: Equidistant Uniform Rigid-body Ensemble Constructor
Petr Popov
,
Sergei Grudinin
Journal articles
hal-01702810v1
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Inverse Protein Folding Problem via Quadratic Programming
Andrii Riazanov
,
Mikhail Karasikov
,
Sergei Grudinin
Information Technology and Systems 2016 , Sep 2016, Repino, St. Petersburg, Russia. pp.561-568
Conference papers
hal-01419374v2
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Quadratic Programming Approach to Fit Protein Complexes into Electron Density Maps
Roman Pogodin
,
Alexander Katrutsa
,
Sergei Grudinin
Information Technology and Systems 2016 , Sep 2016, Repino, St. Petersburg, Russia. pp.576-582
Conference papers
hal-01419380v2
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DeepSymmetry : Using 3D convolutional networks for identification of tandem repeats and internal symmetries in protein structures
Guillaume Pagès
,
Sergei Grudinin
Journal articles
hal-01903624v1
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VoroCNN: Deep convolutional neural network built on 3D Voronoi tessellation of protein structures
Ilia Igashov
,
Kliment Olechnovic
,
Maria Kadukova
,
Česlovas Venclovas
,
Sergei Grudinin
et al.
Journal articles
hal-02558004v1
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3D live cell imaging of whole organoids in time-lapse using intensity diffraction tomography
William Pierré
,
Lionel Hervé
,
Cédric Allier
,
Sophie Morales
,
Sergei Grudinin
et al.
Conference papers
hal-03874785v1
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NOLB: Nonlinear Rigid Block Normal Mode Analysis Method
Alexandre Hoffmann
,
Sergei Grudinin
Journal articles
hal-01505843v2
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Convex-PL-R - Revisiting affinity predictions and virtual screening using physics-informed machine learning
Maria Kadukova
,
Vladimir Chupin
,
Sergei Grudinin
2021
Preprints, Working Papers, ...
hal-03342508v1
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Community-wide evaluation of methods for predicting the effect of mutations on protein-protein interactions
Rocco Moretti
,
Sarel J Fleishman
,
Rudi Agius
,
Mieczyslaw Torchala
,
Paul A. Bates
et al.
Proteins - Structure, Function and Bioinformatics , 2013, 81 (11), pp.1980 - 1987.
⟨10.1002/prot.24356⟩
Journal articles
hal-00905794v1
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X-ray structure of a CDP-alcohol phosphatidyltransferase membrane enzyme and insights into its catalytic mechanism
Przemyslaw Nogly
,
Ivan Yu. Gushchin
,
Alina Remeeva
,
Ana M. Esteves
,
Nuno Borges
et al.
Journal articles
hal-01018657v1
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Practical modeling of molecular systems with symmetries
Sergei Grudinin
,
Stephane Redon
Journal articles
istex
hal-00748028v1
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A comparison of neighbor search algorithms for large rigid molecules
Svetlana Artemova
,
Sergei Grudinin
,
Stephane Redon
Journal articles
istex
hal-00748053v1
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Analytical symmetry detection in protein assemblies. I. Cyclic symmetries
Guillaume Pagès
,
Elvira Kinzina
,
Sergei Grudinin
Journal articles
hal-01779893v1
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Role of the HAMP Domain Region of Sensory Rhodopsin Transducers in Signal Transduction
Ivan Yu. Gushchin
,
Valentin I. Gordeliy
,
Sergei Grudinin
Journal articles
hal-00784550v1
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Deep convolutional networks for quality assessment of protein folds
Georgy Derevyanko
,
Sergei Grudinin
,
Yoshua Bengio
,
Guillaume Lamoureux
Journal articles
hal-01702857v1
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RapidRMSD: Rapid determination of RMSDs corresponding to motions of flexible molecules
Emilie Neveu
,
Petr Popov
,
Alexandre Hoffmann
,
Angelo Migliosi
,
Xavier Besseron
et al.
Journal articles
hal-01735214v1
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Modeling SARS‐CoV‐2 proteins in the CASP‐commons experiment
Andriy Kryshtafovych
,
John Moult
,
Wendy M Billings
,
Dennis Della Corte
,
Krzysztof Fidelis
et al.
Proteins - Structure, Function and Bioinformatics , 2021, 89 (12), pp.1987-1996.
⟨10.1002/prot.26231⟩
Journal articles
hal-03454382v1
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Predicting binding poses and affinities for protein-ligand complexes in the 2015 D3R Grand Challenge using a physical model with a statistical parameter estimation
Sergei Grudinin
,
Maria Kadukova
,
Andreas Eisenbarth
,
Simon Marillet
,
Frédéric Cazals
et al.
Journal articles
hal-01377738v1
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Deep learning framework applied to optical diffraction tomography (ODT)
William Pierré
,
Lionel Hervé
,
Cédric Allier
,
Sophie Morales
,
Sergei Grudinin
et al.
Three-Dimensional and Multidimensional Microscopy: Image Acquisition and Processing XXVIII , SPIE, Mar 2021, Online Only, France. pp.1,
⟨10.1117/12.2582361⟩
Conference papers
hal-03454249v1
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Block-Adaptive Quantum Mechanics: An Adaptive Divide-and-Conquer Approach to Interactive Quantum Chemistry
Maël Bosson
,
Sergei Grudinin
,
Stephane Redon
Journal articles
istex
hal-00755521v1
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Interactive quantum chemistry: A divide-and-conquer ASED-MO method
Maël Bosson
,
Antoine Plet
,
Sergei Grudinin
,
Stephane Redon
,
Caroline Richard
et al.
Journal articles
istex
hal-00755498v1
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Active State of Sensory Rhodopsin II: Structural determinants for signal transfer and proton pumping
Ivan Yu. Gushchin
,
Anastasia Reshetnyak
,
Valentin Borshchevskiy
,
Andrii Ishchenko
,
Ekaterina Round
et al.
Journal articles
hal-00766090v1
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Prediction of homo- and hetero-protein complexes by protein docking and template-based modeling: a CASP-CAPRI experiment
Marc F. Lensink
,
Sameer Velankar
,
Andriy Kryshtafovych
,
Shen-You Huang
,
Dina Schneidman-Duhovy
et al.
Proteins - Structure, Function and Bioinformatics , 2016, Special Issue: Eleventh Meeting on the Critical Assessment of Techniques for Protein Structure Prediction, 84 (S1), pp.323-348.
⟨10.1002/prot.25007⟩
Journal articles
hal-01309105v1
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