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Controlled‐advancement rigid‐body optimization of nanosystems
Petr Popov
,
Sergei Grudinin
,
Andrii Kurdiuk
,
Pavel Buslaev
,
Stephane Redon
Article dans une revue
hal-02315276v1
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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.
Article dans une revue
hal-02931707v1
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AnAnaS: Software for Analytical Analysis of Symmetries in Protein Structures
Guillaume Pagès
,
Sergei Grudinin
Chapitre d'ouvrage
hal-02931690v1
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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
Article dans une revue
hal-02931666v1
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Convex-PL: a novel knowledge-based potential for protein-ligand interactions deduced from structural databases using convex optimization
Maria Kadukova
,
Sergei Grudinin
Article dans une revue
hal-01591154v1
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User Guide for AnAnaS : Analytical Analyzer of Symmetries
Guillaume Pagès
,
Sergei Grudinin
2017
Pré-publication, Document de travail
hal-01644987v1
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Spherical convolutions on molecular graphs for protein model quality assessment
Ilia Igashov
,
Nikita Pavlichenko
,
Sergei Grudinin
Article dans une revue
hal-03006448v2
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Analytical symmetry detection in protein assemblies. II. Dihedral and Cubic symmetries
Guillaume Pagès
,
Sergei Grudinin
Article dans une revue
hal-01816449v1
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Knodle: A Support Vector Machines-Based Automatic Perception of Organic Molecules from 3D Coordinates
Maria Kadukova
,
Sergei Grudinin
Article dans une revue
hal-01381010v1
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Pepsi-SAXS : an adaptive method for rapid and accurate computation of small-angle X-ray scattering profiles
Sergei Grudinin
,
Maria Garkavenko
,
Andrei Kazennov
Article dans une revue
hal-01516719v1
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Ground state structure of D75N mutant of sensory rhodopsin II in complex with its cognate transducer
Andrii Ishchenko
,
Ekaterina Round
,
Valentin Borshchevskiy
,
Sergei Grudinin
,
Ivan Yu. Gushchin
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et al.
Article dans une revue
hal-00881553v1
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New Insights on Signal Propagation by Sensory Rhodopsin II/Transducer Complex
Andrii Ishchenko
,
Ekaterina Round
,
Valentin Borshchevskiy
,
Sergei Grudinin
,
Ivan Yu. Gushchin
,
et al.
Article dans une revue
hal-01458744v1
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Deep learning entering the post-protein structure prediction era : new horizons for structural biology
Sergei Grudinin
Article dans une revue
hal-03874684v1
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User Guide for NOLB : Non-Linear Normal Mode Analysis
Sergei Grudinin
2018
Pré-publication, Document de travail
hal-01565129v3
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Unique DC-SIGN Clustering Activity of a Small Glycomimetic: A Lesson for Ligand Design
Ieva Sutkeviciute
,
Michel Thépaut
,
Sara Sattin
,
Angela Berzi
,
John Mcgeagh
,
et al.
Article dans une revue
hal-01018565v1
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Annotating Macromolecular Complexes in the Protein Data Bank: Improving the FAIRness of Structure Data
Sri Devan Appasamy
,
John Berrisford
,
Romana Gaborova
,
Sreenath Nair
,
Sergei Grudinin
,
et al.
Article dans une revue
hal-04304774v1
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Fast construction of assembly trees for molecular graphs
Svetlana Artemova
,
Sergei Grudinin
,
Stephane Redon
Article dans une revue
istex
hal-00746836v1
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Blind prediction of homo‐ and hetero‐ protein complexes: The CASP13‐CAPRI experiment
Marc Lensink
,
Guillaume Brysbaert
,
Nurul Nadzirin
,
Sameer Velankar
,
Raphaël A.G. Chaleil
,
et al.
Proteins - Structure, Function and Bioinformatics, 2019, 87 (12), pp.1200-1221. ⟨10.1002/prot.25838⟩
Article dans une revue
hal-02320974v1
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6DCNN with roto-translational convolution filters for volumetric data processing
Dmitrii Zhemchuzhnikov
,
Ilia Igashov
,
Sergei Grudinin
The Thirty-Sixth AAAI Conference on Artificial Intelligence (AAAI-22), AAAI, Feb 2022, Vancouver, Canada. pp.4707-4715
Communication dans un congrès
hal-03298699v2
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A novel fast Fourier transform accelerated off-grid exhaustive search method for cryo-electron microscopy fitting
Alexandre Hoffmann
,
Valérie Perrier
,
Sergei Grudinin
Article dans une revue
hal-01553293v1
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Principal component analysis of lipid molecule conformational changes in molecular dynamics simulations
Pavel Buslaev
,
Valentin I. Gordeliy
,
Sergei Grudinin
,
Ivan Yu. Gushchin
Article dans une revue
hal-01258167v1
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Spherical polar Fourier assembly of protein complexes with arbitrary point group symmetry
David W. Ritchie
,
Sergei Grudinin
Article dans une revue
hal-01261402v1
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DockTrina: Docking triangular protein trimers
Petr Popov
,
David Ritchie
,
Sergei Grudinin
Article dans une revue
hal-00880359v1
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Smooth orientation-dependent scoring function for coarse-grained protein quality assessment
Mikhail Karasikov
,
Guillaume Pagès
,
Sergei Grudinin
Article dans une revue
hal-01971128v1
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Water molecules and hydrogen-bonded networks in bacteriorhodopsinmolecular dynamics simulations of the ground state and the M-intermediate
Sergei Grudinin
,
Georg Büldt
,
Valentin Gordeliy
,
Artur Baumgaertner
Article dans une revue
hal-01148776v1
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Interactive physically-based structural modeling of hydrocarbon systems
Maël Bosson
,
Sergei Grudinin
,
Xavier Bouju
,
Stephane Redon
Article dans une revue
hal-00755542v1
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Prediction of protein assemblies, the next frontier: The CASP14‐CAPRI experiment
Marc Lensink
,
Guillaume Brysbaert
,
Théo Mauri
,
Nurul Nadzirin
,
Sameer Velankar
,
et al.
Proteins - Structure, Function and Bioinformatics, 2021, 89 (12), pp.1800-1823. ⟨10.1002/prot.26222⟩
Article dans une revue
hal-03448743v1
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Session introduction: AI-driven Advances in Modeling of Protein Structure
Krzysztof Fidelis
,
Sergei Grudinin
Pacific Symposium on Biocomputing 2022, Jan 2022, Fairmont Orchid - Hawaii, United States
Communication dans un congrès
hal-03874552v1
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Explaining Conformational Diversity in Protein Families through Molecular Motions
Valentin Lombard
,
Sergei Grudinin
,
Elodie Laine
2024
Pré-publication, Document de travail
hal-04442287v1
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HOPMA: Boosting protein functional dynamics with colored contact maps
Elodie Laine
,
Sergei Grudinin
Article dans une revue
hal-03091790v1
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