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2021

Rossetti, Giulia

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2021

Rossetti, Giulia

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Journal Article 9

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Journal Article

An Enhanced Sampling Approach to the Induced Fit Docking Problem in Protein-Ligand Binding: the case of mono-ADPribosylationhydrolases inhibitors

Rossetti, Giulia
2021

Journal of chemical theory and computation, 17 (2021) 12, S. 7899–7911

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

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Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L

Costanzi, Elisa
2021

International journal of molecular sciences, 22 (2021) 21, S. 11779 -

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

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Expanding the boundaries of ligand–target modeling by exascale calculations

Bolnykh, Viacheslav
2021

Wiley interdisciplinary reviews / Computational Molecular Science, 11 (2021) 4, S. e1535

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

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Journal Article

Binding of Androgen- and Estrogen-Like Flavonoids to Their Cognate (Non)Nuclear Receptors: A Comparison by Computational Prediction

D'Arrigo, Giulia
2021

Molecules, 26 (2021) 6, S. 1613 -

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

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The two redox states of the human NEET proteins’ [2Fe–2S] clusters

Zuo, Ke
2021

Journal of biological inorganic chemistry, 26 (2021) S. 763–774

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Combining Different Docking Engines and Consensus Strategies to Design and Validate Optimized Virtual Screening Protocols for the SARS-CoV-2 3CL Protease

Manelfi, Candida
2021

Molecules, 26 (2021) 4, S. 797 -

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Identification of Inhibitors of SARS-CoV-2 3CL-Pro Enzymatic Activity Using a Small Molecule in Vitro Repurposing Screen

Kuzikov, Maria
2021

ACS pharmacology & translational science, 4 (2021) 3, S. 1096 - 1110

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

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Evaluation of 3‐ and 4‐Phenoxybenzamides as Selective Inhibitors of the Mono‐ADP‐Ribosyltransferase PARP10

Korn, Patricia
2021

ChemistryOpen, 10 (2021) 10, S. 939 - 948

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Role and Perspective of Molecular Simulation-Based Investigation of RNA–Ligand Interaction: From Small Molecules and Peptides to Photoswitchable RNA Binding

Berdnikova, Daria V.
2021

Molecules, 26 (2021) 11, S. 3384 -

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Open Access Publications database 9

Journal Article 9

Rossetti, Giulia Carloni, Paolo 4 Albani, Simone 3 Costanzi, Elisa 2 Demitri, Nicola 2 Esposito, Francesca 2 more ... Giabbai, Barbara 2 Gossen, Jonas 2 Kuzikov, Maria 2 Manelfi, Candida 2 Musiani, Francesco 2 Storici, Paola 2 Talarico, Carmine 2 Tramontano, Enzo 2 Zaliani, Andrea 2 Beccari, Andrea R. 1 Beccari, Andrea Rosario 1 Berdnikova, Daria V. 1 Bolm, Carsten 1 Bolnykh, Viacheslav 1 Bren, Kara L. 1 Camasta, Marianna 1 Cannalire, Rolando 1 Capelli, Riccardo 1 Classen, Arno 1 Claussen, Carsten 1 Corona, Angela 1 Cruciani, Gabriele 1 D'Arrigo, Giulia 1 Ellinger, Bernhard 1 see all ... less ...

Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups 9 Molecular Information Processing in Cellular Systems 4 Brain Dysfunction and Plasticity 2 Decoding Brain Organization and Dysfunction 2 Molecular and Cellular Information Processing 2 FOR 2518: Funktionale Dynamik von Ionenkanälen und Transportern - DynIon - 1

Computational Biomedicine; IAS-5 9 Computational Biomedicine; INM-9 9 Jülich Supercomputing Center; JSC 9

2021

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