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1

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 -

OpenAccess

2

Journal Article

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

OpenAccess

3

Journal Article

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 -

OpenAccess

4

Journal Article

Expanding the boundaries of ligand–target modeling by exascale calculations

Bolnykh, Viacheslav
2021

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

OpenAccess

5

Journal Article

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

OpenAccess

6

Journal Article

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 -

OpenAccess

7

Poster

Modelling Ion-Residue Interaction in Implicit Solvation for Intrinsically Disordered Proteins

de Bruyn, Emile
2021

8

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

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9

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 -

OpenAccess

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