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Carloni, Paolo

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Carloni, Paolo

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Journal Article 11

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Understanding Ligand Binding to G-Protein Coupled Receptors Using Multiscale Simulations

Alfonso-Prieto, Mercedes
2019

Frontiers in molecular biosciences, 6 (2019) S. 29

“...Theory, modelling and simulation...”

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Journal Article

Exhaustive Search of Ligand Binding Pathways via Volume-Based Metadynamics

Capelli, Riccardo
2019

The journal of physical chemistry letters, 10 (2019) 12, S. 3495 - 3499

“...Theory, modelling and simulation...”

Published on 2019-06-03. Available in OpenAccess from 2020-06-03. Published on 2019-06-03. Available in OpenAccess from 2020-06-03. Restricted Published on 2019-06-03. Available in OpenAccess from 2020-06-03. Published on 2019-06-03. Available in OpenAccess from 2020-06-03. Restricted

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Chasing the Full Free Energy Landscape of Neuroreceptor/Ligand Unbinding by Metadynamics Simulations

Capelli, Riccardo
2019

Journal of chemical theory and computation, 15 (2019) 5, S. 3354 - 3361

“...Theory, modelling and simulation...”

Restricted Published on 2019-03-26. Available in OpenAccess from 2020-03-26. Restricted Published on 2019-03-26. Available in OpenAccess from 2020-03-26.

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Regulation of adenylyl cyclase 5 in striatal neurons confers the ability to detect coincident neuromodulatory signals

Bruce, Neil J.
2019

PLoS Computational Biology, 15 (2019) 10, S. e1007382 -

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Dual binding mode of “bitter sugars” to their human bitter taste receptor target

Fierro, Fabrizio
2019

Scientific reports, 9 (2019) 1, S. 8437

“...Theory, modelling and simulation...”

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MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

Olsen, Jógvan Magnus Haugaard
2019

Journal of chemical theory and computation, 15 (2019) 6, S. 3810 - 3823

“...Theory, modelling and simulation...”

Restricted Restricted Published on 2019-04-18. Available in OpenAccess from 2020-04-18. Published on 2019-04-18. Available in OpenAccess from 2020-04-18.

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Multiscale simulations on human Frizzled and Taste2 GPCRs

Alfonso-Prieto, Mercedes
2019

Current opinion in structural biology, 55 (2019) S. 8-16

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Open-Boundary Molecular Mechanics/Coarse-Grained Framework for Simulations of Low-Resolution G-Protein-Coupled Receptor–Ligand Complexes

Tarenzi, Thomas
2019

Journal of chemical theory and computation, 15 (2019) 3, S. 2101–2109

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9

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Structural Determinants of the Prion Protein N-Terminus and Its Adducts with Copper Ions

Sánchez-López, Carolina
2019

International journal of molecular sciences, 20 (2019) 1, S. 18

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Promoting transparency and reproducibility in enhanced molecular simulations

Capelli, Riccardo
2019

Nature methods, 16 (2019) 8, S. 670 - 673

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Binding of Zn(II) to Tropomyosin Receptor Kinase A in Complex with Its Cognate Nerve Growth Factor: Insights from Molecular Simulation and in Vitro Essays

Pietropaolo, Adriana
2018

ACS chemical neuroscience, 9 (2018) 5, S. 1095 - 1103

“...Theory, modelling and simulation...”

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Publications database 11 Open Access 10

Journal Article 11

Carloni, Paolo Alfonso-Prieto, Mercedes 3 Capelli, Riccardo 3 Giorgetti, Alejandro 2 Parrinello, Michele 2 Bircher, Martin P. 1 more ... Bochicchio, Anna 1 Bolnykh, Viacheslav 1 Bonomi, Massimiliano 1 Bruce, Neil J. 1 Bussi, Giovanni 1 Calandrini, Vania 1 Camilloni, Carlo 1 Casasnovas, Rodrigo 1 Fierro, Fabrizio 1 Greco, Valentina 1 Hellgren Kotaleski, Jeanette 1 Ippoliti, Emiliano 1 La Mendola, Diego 1 Losasso, Valeria 1 Magrì, Antonio 1 Meloni, Simone 1 Meyerhof, Wolfgang 1 Nair, Anu G. 1 Narzi, Daniele 1 Navarini, Luciano 1 Olsen, Jógvan Magnus Haugaard 1 Piccini, GiovanniMaria 1 Pietropaolo, Adriana 1 Potestio, Raffaello 1 see all ... less ...

Theory, modelling and simulation 11 Computational Science and Mathematical Methods 1 Connectivity and Activity 1 HPC-aided design of drugs with improved kinetics of binding 1 Human Brain Project Specific Grant Agreement 2 1

Computational Biomedicine; IAS-5 11 Computational Biomedicine; INM-9 11 JARA - HPC; JARA-HPC 1 Jülich Supercomputing Center; JSC 1

2019

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