Computational Microscope on Molecular Binding: from atom to cell membrane scale

Información del proyecto

CoMMBi

Identificador del acuerdo de subvención: 101001784

DOI

10.3030/101001784

Fecha de la firma de la CE 25 Mayo 2021

Fecha de inicio 1 Septiembre 2021

Fecha de finalización 29 Febrero 2028

Financiado con arreglo a

• EXCELLENT SCIENCE - European Research Council (ERC)

Coste total

€ 1 999 497,00

Aportación de la UE

€ 1 999 497,00

Coordinado por

UNIVERSITA DELLA SVIZZERA ITALIANA
Switzerland

CORDIS proporciona enlaces a los documentos públicos y las publicaciones de los proyectos de los programas marco HORIZONTE.

Los enlaces a los documentos y las publicaciones de los proyectos del Séptimo Programa Marco, así como los enlaces a algunos tipos de resultados específicos, como conjuntos de datos y «software», se obtienen dinámicamente de OpenAIRE .

Publicaciones

Peer reviewed articles (13)

Drug Repurposing on G Protein-Coupled Receptors Using a Computational Profiling Approach

Autores: Alessandra de Felice, Simone Aureli, Vittorio Limongelli
Publicado en: Frontiers in Molecular Biosciences, 2021, ISSN 2296-889X
Editor: Frontiers Media SA
DOI: 10.3389/fmolb.2021.673053

Expanding the Library of 1,2,4-Oxadiazole Derivatives: Discovery of New Farnesoid X Receptor (FXR) Antagonists/Pregnane X Receptor (PXR) Agonists

Autores: Claudia Finamore, Carmen Festa, Bianca Fiorillo, Francesco Saverio Di Leva, Rosalinda Roselli, Silvia Marchianò, Michele Biagioli, Lucio Spinelli, Stefano Fiorucci,Vittorio Limongelli, Angela Zampella, Simona De Marino
Publicado en: Molecules, 2023, ISSN 1420-3049
Editor: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules28062840

Uracil/H+ Symport by FurE Refines Aspects of the Rocking-bundle Mechanism of APC-type Transporters

Autores: Iliana Zantza, Yiannis Pyrris, Stefano Raniolo, Georgia F. Papadaki, George Lambrinidis, Vittorio Limongelli, George Diallinas, Emmanuel Mikros
Publicado en: Journal of Molecular Biology, 2023, ISSN 0022-2836
Editor: Academic Press
DOI: 10.1016/j.jmb.2023.168226

Structural Basis for Developing Multitarget Compounds Acting on Cysteinyl Leukotriene Receptor 1 and G-Protein-Coupled Bile Acid Receptor 1

Autores: Bianca Fiorillo; Valentina Sepe; Paolo Conflitti; Rosalinda Roselli; Michele Biagioli; Silvia Marchianò; Pasquale De Luca; Giuliana Baronissi; Pasquale Rapacciuolo; Chiara Cassiano; Bruno Catalanotti; Angela Zampella; Vittorio Limongelli; Vittorio Limongelli; Stefano Fiorucci
Publicado en: JOURNAL OF MEDICINAL CHEMISTRY, Edición 1, 2021, ISSN 0022-2623
Editor: American Chemical Society
DOI: 10.1021/acs.jmedchem.1c01078

Discovery of a Novel Class of Dual GPBAR1 Agonists–RORγt Inverse Agonists for the Treatment of IL-17-Mediated Disorders

Autores: Bianca Fiorillo; Rosalinda Roselli; Claudia Finamore; Michele Biagioli; Cristina di Giorgio; Martina Bordoni; Paolo Conflitti; Silvia Marchianò; Rachele Bellini; Pasquale Rapacciuolo; Chiara Cassiano; Vittorio Limongelli; Valentina Sepe; Bruno Catalanotti; Stefano Fiorucci; Angela Zampella
Publicado en: ACS Omega, Edición 1, 2023, ISSN 2470-1343
Editor: American Chemical Society
DOI: 10.1021/acsomega.2c07907

Transferring chemical and energetic knowledge between molecular systems with machine learning

Autores: Sajjad Heydari, Stefano Raniolo, Lorenzo Livi, Vittorio Limongelli
Publicado en: Communications Chemistry, 2023, ISSN 2399-3669
Editor: Nature Publishing Group
DOI: 10.1038/s42004-022-00790-5

Improving Small-Molecule Force Field Parameters in Ligand Binding Studies

Autores: Stefano Raniolo, Vittorio Limongelli
Publicado en: Frontiers in Molecular Biosciences, 2021, ISSN 2296-889X
Editor: Frontiers Media SA
DOI: 10.3389/fmolb.2021.760283

Phosphorylation of FAM134C by CK2 controls starvation-induced ER-phagy

Autores: GIORGIA DI LORENZO, FRANCESCOPAOLO IAVARONE, MARIANNA MADDALUNO, ANA BELÉN PLATA-GÓMEZ, SIMONE AURELI, CAMILA PAZ QUEZADA MEZA, LAURA CINQUE, ALESSANDRO PALMA, ALESSIO REGGIO, CARMINE CIRILLO, FRANCESCA SACCO, ALEXANDRA STOLZ, GENNARO NAPOLITANO, ORIANO MARIN, LORENZO A. PINNA, MARIA RUZZENE, VITTORIO LIMONGELLI, ALEJO EFEYAN, PAOLO GRUMATI, CARMINE SETTEMBRE
Publicado en: SCIENCE ADVANCES, 2022, ISSN 2375-2548
Editor: American Association for the Advancement of Science
DOI: 10.1126/sciadv.abo1215

Discovery of Bile Acid Derivatives as Potent ACE2 Activators by Virtual Screening and Essential Dynamics

Autores: Bianca Fiorillo; Silvia Marchianò; Federica Moraca; Valentina Sepe; Adriana Carino; Pasquale Rapacciuolo; Michele Biagioli; Vittorio Limongelli; Angela Zampella; Bruno Catalanotti; Stefano Fiorucci
Publicado en: Journal of Chemical Information and Modeling, Edición 1, 2021, ISSN 1549-960X
Editor: American Chemical Society
DOI: 10.1021/acs.jcim.1c01126

Perspectives on Ligand/Protein Binding Kinetics Simulations: Force Fields, Machine Learning, Sampling, and User-Friendliness

Autores: Paolo Conflitti, Stefano Raniolo, Vittorio Limongelli
Publicado en: Journal of Chemical Theory and Computation, 2023, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.3c00641

Discovery of a Potent and Orally Active Dual GPBAR1/CysLT1R Modulator for the Treatment of Metabolic Fatty Liver Disease

Autores: Stefano Fiorucci, Pasquale Rapacciuolo, Bianca Fiorillo, Rosalinda Roselli, Silvia Marchianò, Cristina Di Giorgio, Martina Bordoni, Rachele Bellini, Chiara Cassiano, Paolo Conflitti, Bruno Catalanotti, Vittorio Limongelli, Valentina Sepe, Michele Biagioli, Angela Zampella
Publicado en: Frontiers in Pharmacology, 2022, ISSN 1663-9812
Editor: Frontiers Media S.A.
DOI: 10.3389/fphar.2022.858137

Structural basis of dimerization of chemokine receptors CCR5 and CXCR4

Autores: Daniele di Marino, Paolo Conflitti, Stefano Motta, Vittorio Limongelli
Publicado en: Nature Communications, 2023, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-023-42082-z

Conformational plasticity and allosteric communication networks explain Shelterin protein TPP1 binding to human telomerase

Autores: Simone Aureli, Vince Bart Cardenas, Stefano Raniolo, Vittorio Limongelli
Publicado en: Communications Chemistry, Edición 1, 2023, ISSN 2399-3669
Editor: Nature Portfolio
DOI: 10.1038/s42004-023-01040-y

Other (1)

HEroBM: a deep equivariant graph neural network for universal backmapping from coarse-grained to all-atom representations

Autores: Daniele Angioletti, Stefano Raniolo, Vittorio Limongelli
Publicado en: arXiv, 2024
Editor: Cornell Tech
DOI: 10.48550/arxiv.2404.16911

Non-peer reviewed articles (1)

Minute-timescale free-energy calculations reveal a pseudo-active state in the adenosine A2A receptor activation mechanism

Autores: Vincenzo Maria D’Amore, Paolo Conflitti, Luciana Marinelli, Vittorio Limongelli
Publicado en: Chem, 2024, ISSN 2451-9308
Editor: Cell Press
DOI: 10.1016/j.chempr.2024.08.004