G. Rossetti

发表

Structural predictions of neurobiologically relevant G-protein coupled receptors and intrinsically disordered proteins.

P. Carloni, A. Giorgetti, G. Rossetti, 2015, Archives of biochemistry and biophysics.

Structural Prediction of the Dimeric Form of the Mammalian Translocator Membrane Protein TSPO: A Key Target for Brain Diagnostics

P. Carloni, A. Giorgetti, Juan Zeng, 2018, International journal of molecular sciences.

Impact of Cholesterol on the Stability of Monomeric and Dimeric Forms of the Translocator Protein TSPO: A Molecular Simulation Study

P. Carloni, A. Giorgetti, G. Rossetti, 2020, Molecules.

Local Fluctuations and Conformational Transitions in Proteins.

P. Carloni, G. Rossetti, R. Caliandro, 2012, Journal of chemical theory and computation.

Challenges in RNA Regulation in Huntington's Disease: Insights from Computational Studies

G. Rossetti, Oscar Palomino‐Hernández, M. Margreiter, 2020, Israel Journal of Chemistry.

The structural impact of DNA mismatches

M. Orozco, Carlos González, P. Dans, 2015, Nucleic acids research.

Structural Modeling of Human Prion Protein's Point Mutations.

P. Carloni, G. Rossetti, 2017, Progress in molecular biology and translational science.

Structural aspects of the Huntingtin protein investigated by biocomputing methods

P. Carloni, G. Rossetti, 2011 .

Role of Prion Disease-Linked Mutations in the Intrinsically Disordered N-Terminal Domain of the Prion Protein.

S. Mohanty, P. Carloni, G. Legname, 2013, Journal of chemical theory and computation.

Proton Dynamics in Protein Mass Spectrometry.

M. Orozco, P. Carloni, R. Grandori, 2017, The journal of physical chemistry letters.

A Blueprint for High Affinity SARS-CoV-2 Mpro Inhibitors from Activity-Based Compound Library Screening Guided by Analysis of Protein Dynamics

R. Wade, E. Lindahl, F. Spyrakis, 2020, bioRxiv.

Conformational ensemble of human α-synuclein physiological form predicted by molecular simulations.

P. Carloni, E. Abad, F. Musiani, 2016, Physical chemistry chemical physics : PCCP.

Molecular Mechanism of Huntington’s Disease — A Computational Perspective

A. Magistrato, G. Rossetti, 2012 .

Molecular Basis for Structural Heterogeneity of an Intrinsically Disordered Protein Bound to a Partner by Combined ESI-IM-MS and Modeling

P. Carloni, S. Longhi, J. Habchi, 2015, Journal of The American Society for Mass Spectrometry.

Role of Extracellular Loops and Membrane Lipids for Ligand Recognition in the Neuronal Adenosine Receptor Type 2A: An Enhanced Sampling Simulation Study

P. Carloni, A. Giorgetti, A. Bauer, 2018, Molecules.

Effect of in vivo post-translational modifications of the HMGB1 protein upon binding to platinated DNA: a molecular simulation study

P. Carloni, G. Natile, G. Rossetti, 2018, Nucleic acids research.

Structural Determinants of Cisplatin and Transplatin Binding to the Met-Rich Motif of Ctr1: A Computational Spectroscopy Approach.

P. Carloni, G. Natile, T. Nguyen, 2012, Journal of chemical theory and computation.

Molecular Dynamics-Assisted Interpretation of Experimentally Determined Intrinsically Disordered Protein Conformational Components: The Case of Human α-Synuclein.

P. Carloni, R. Grandori, G. Rossetti, 2022, The journal of physical chemistry. B.

Aromaticity at position 39 in α‐synuclein: A modulator of amyloid fibril assembly and membrane‐bound conformations

S. Eimer, P. Carloni, C. Griesinger, 2022, Protein science : a publication of the Protein Society.

Conformations of the Huntingtin N‐term in aqueous solution from atomistic simulations

A. Laio, P. Carloni, G. Rossetti, 2011, FEBS letters.

Multiple Poses and Thermodynamics of Ligands Targeting Protein Surfaces: The Case of Furosemide Binding to mitoNEET in Aqueous Solution

P. Carloni, Zhaoxi Sun, G. Rossetti, 2022, Frontiers in Cell and Developmental Biology.

Identification of inhibitors of SARS-CoV-2 3CL-Pro enzymatic activity using a small molecule in-vitro repurposing screen

F. Musiani, Daniela Iaconis, V. Summa, 2020, bioRxiv.

Computational metallomics of the anticancer drug cisplatin.

P. Carloni, G. Natile, G. Rossetti, 2015, Journal of inorganic biochemistry.

Molecular Recognition of Platinated DNA from Chromosomal HMGB1.

P. Carloni, G. Natile, T. Nguyen, 2014, Journal of chemical theory and computation.

Copper(II) and the pathological H50Q α-synuclein mutant: Environment meets genetics

P. Carloni, S. Ventura, G. Rossetti, 2017, Communicative & integrative biology.

Intramolecular hydrophobic interactions are critical mediators of STAT5 dimerization

G. Müller-Newen, D. Fahrenkamp, S. Koschmieder, 2016, Scientific Reports.

Chiral Analogues of PFI-1 as BET Inhibitors and Their Functional Role in Myeloid Malignancies.

C. Bolm, S. Koschmieder, G. Rossetti, 2020, ACS medicinal chemistry letters.

Conformational footprinting of proteins using a combination of top-down electron transfer dissociation and ion mobility

P. Carloni, Marion Dosnon, S. Longhi, 2018, bioRxiv.

Conformational effects in protein electrospray-ionization mass spectrometry.

P. Carloni, R. Grandori, S. Brocca, 2016, Mass spectrometry reviews.

Copper binding to the N-terminally acetylated, naturally occurring form of alpha-synuclein induces local helical folding.

P. Carloni, C. Griesinger, A. Binolfi, 2015, Journal of the American Chemical Society.

Impact of Cholesterol on the Stability of Monomeric and Dimeric Forms of the Translocator Protein TSPO: A Molecular Simulation Study

P. Carloni, A. Giorgetti, G. Rossetti, 2020, Molecules.

Intramolecular hydrophobic interactions are critical mediators

D. Fahrenkamp, G. Rossetti, B. Lüscher, 2017 .

An anti-diabetic drug targets NEET (CISD) proteins through destabilization of their [2Fe-2S] clusters

B. de Chassey, O. Livnah, P. Carloni, 2022, Communications Biology.

Reducing Mutant Huntingtin Protein Expression in Living Cells by a Newly Identified RNA CAG Binder.

E. Wanker, P. Carloni, G. Rossetti, 2018, ACS chemical neuroscience.

A covalent PIN1 inhibitor selectively targets cancer cells by a dual mechanism of action

A. Rosato, P. Carloni, E. Baloglu, 2017, Nature Communications.

SSB toolkit: from molecular structure to subcellular signaling pathways

A. Giorgetti, G. Rossetti, Jonas Gossen, 2022, bioRxiv.

Molecular Dynamics and Structural Studies of Zinc Chloroquine Complexes

P. Carloni, R. De Zorzi, G. Rossetti, 2022, J. Chem. Inf. Model..

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

P. Carloni, D. Berdnikova, G. Rossetti, 2021, Molecules.

Molecular view of ligands specificity for CAG repeats in anti-Huntington therapy.

Paolo Carloni, Giulia Rossetti, Oriana Tabarrini, 2015, Journal of chemical theory and computation.

The conserved macrodomains of the non-structural proteins of Chikungunya virus and other pathogenic positive strand RNA viruses function as mono-ADP-ribosylhydrolases

G. Rossetti, B. Lüscher, B. Kümmerer, 2017, Scientific Reports.

The Conorfamide RPRFa Stabilizes the Open Conformation of Acid-Sensing Ion Channel 3 via the Nonproton Ligand–Sensing Domain

G. Rossetti, M. Margreiter, S. Gründer, 2018, Molecular Pharmacology.

Structural prediction of the interaction of the tumor suppressor p27KIP1 with cyclin A/CDK2 identifies a novel catalytically relevant determinant

Jinyu Li, Paolo Carloni, Jörg Vervoorts, 2017, BMC Bioinformatics.

Chemosensorial G-proteins-coupled receptors: a perspective from computational methods.

Paolo Carloni, Alejandro Giorgetti, Francesco Musiani, 2014, Advances in experimental medicine and biology.

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

G. Rossetti, P. Storici, N. Demitri, 2021, International journal of molecular sciences.

Sodium Channels and Local Anesthetics—Old Friends With New Perspectives

G. Rossetti, A. Roehl, A. Lampert, 2022, Frontiers in Pharmacology.

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

G. Vistoli, A. Pedretti, F. Musiani, 2021, Molecules.

Sulfoximines as ATR inhibitors: Analogs of VE-821.

C. Bolm, G. Rossetti, B. Lüscher, 2017, Bioorganic & medicinal chemistry letters.

High-throughput screening discovers antifibrotic properties of haloperidol by hindering myofibroblast activation.

V. Martinelli, C. Long, M. Giacca, 2019, JCI insight.

Carnosine and Homocarnosine Degradation Mechanisms by the Human Carnosinase Enzyme CN1: Insights from Multiscale Simulations.

P. Carloni, G. Rossetti, M. De Vivo, 2016, Biochemistry.

RhoA regulates translation of the Nogo-A decoy SPARC in white matter-invading glioblastomas

G. Reifenberger, M. Kool, Bernd Fischer, 2019, Acta Neuropathologica.

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

C. Bolm, G. Rossetti, Albert Galera‐Prat, 2021, ChemistryOpen.

Nucleolar-nucleoplasmic shuttling of TARG1 and its control by DNA damage-induced poly-ADP-ribosylation and by nucleolar transcription

A. von Kriegsheim, G. Müller-Newen, C. Preisinger, 2018, Scientific Reports.

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

P. Carloni, G. Rossetti, L. Quintanar, 2018, International journal of molecular sciences.

Common structural traits across pathogenic mutants of the human prion protein and their implications for familial prion diseases.

P. Carloni, G. Legname, G. Rossetti, 2011, Journal of molecular biology.

In silico/in vitro screening and hit evaluation identified new phenothiazine anti-prion derivatives.

M. Bolognesi, P. Carloni, L. Zaccagnini, 2020, European journal of medicinal chemistry.

Dominant-negative effects in prion diseases: insights from molecular dynamics simulations on mouse prion protein chimeras

P. Carloni, G. Legname, G. Rossetti, 2013, Journal of biomolecular structure & dynamics.

Structural facets of disease‐linked human prion protein mutants: A molecular dynamic study

P. Carloni, G. Legname, G. Rossetti, 2010, Proteins.

Binding of the Antagonist Caffeine to the Human Adenosine Receptor hA2AR in Nearly Physiological Conditions

Giulia Rossetti, Andreas Bauer, A. Bauer, 2015, PloS one.

Insight into the Mechanism of Intramolecular Inhibition of the Catalytic Activity of Sirtuin 2 (SIRT2)

Paolo Carloni, Giulia Rossetti, Bernhard Lüscher, 2015, PloS one.

The Interplay of Cholesterol and Ligand Binding in hTSPO from Classical Molecular Dynamics Simulations

P. Carloni, A. Giorgetti, G. Rossetti, 2021, Molecules.

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

F. Spyrakis, G. Cruciani, E. Gianquinto, 2021, Molecules.

SPEADI: Accelerated Analysis of IDP-Ion Interactions from MD-Trajectories

G. Rossetti, O. Zimmermann, Emile de Bruyn, 2023, Biology.

Environmental and genetic factors support the dissociation between α-synuclein aggregation and toxicity

P. Carloni, D. Foguel, S. Ventura, 2016, Proceedings of the National Academy of Sciences.

Towards design of drugs and delivery systems with the Martini coarse-grained model

Paulo C. T. Souza, M. Cecchini, B. Jiménez-García, 2022, QRB Discovery.

Dynorphin Neuropeptides Decrease Apparent Proton Affinity of ASIC1a by Occluding the Acidic Pocket.

G. Rossetti, M. Margreiter, Lilia Leisle, 2021, Journal of medicinal chemistry.

Diminazene Is a Slow Pore Blocker of Acid-Sensing Ion Channel 1a (ASIC1a)

G. Rossetti, S. Joussen, S. Gründer, 2017, Molecular Pharmacology.

Unifying view of mechanical and functional hotspots across class A GPCRs

Luca Ponzoni, Cristian Micheletti, Paolo Carloni, 2017, PLoS Comput. Biol..

CGMD Platform: Integrated Web Servers for the Preparation, Running, and Analysis of Coarse-Grained Molecular Dynamics Simulations

Sergio Pantano, Giulia Rossetti, Alejandro Giorgetti, 2020, Molecules.

Investigating targets for neuropharmacological intervention by molecular dynamics simulations.

L. Lai, P. Carloni, G. Rossetti, 2019, Biochemical Society transactions.

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

F. Musiani, Daniela Iaconis, V. Summa, 2021, ACS pharmacology & translational science.

Proton Dynamics in Protein Mass Spectrometry.

M. Orozco, P. Carloni, R. Grandori, 2017, The journal of physical chemistry letters.

Developing predictive rules for coordination geometry from visible circular dichroism of copper(II) and nickel(II) ions in histidine and amide main‐chain complexes

J. H. Viles, P. Carloni, G. Rossetti, 2014, The FEBS journal.

EphrinA5 regulates cell motility by modulating the targeting of DNMT1 to the Ncam1 promoter via lncRNA/DNA triplex formation

J. Gehrmann, M. Jakovcevski, I. Costa, 2023, bioRxiv.

Impact of Phosphorylation on alpha-Synuclein Structural Determinants

J. Schulz, P. Carloni, G. Rossetti, 2023, bioRxiv.

Role of Tyr-39 for the Structural Features of α-Synuclein and for the Interaction with a Strong Modulator of Its Amyloid Assembly

P. Carloni, G. Rossetti, C. Fernández, 2020, International journal of molecular sciences.

A molecular dynamics simulation-based interpretation of nuclear magnetic resonance multidimensional heteronuclear spectra of α-synuclein·dopamine adducts.

P. Carloni, G. Rossetti, D. Dibenedetto, 2013, Biochemistry.

Small-molecule modulators of TRMT2A decrease PolyQ aggregation and PolyQ-induced cell death

J. Schulz, J. Metz, T. Carell, 2021, bioRxiv.

Nucleolar-nucleoplasmic shuttling of TARG1 and its control by DNA damage-induced poly-ADP-ribosylation and by nucleolar transcription

A. von Kriegsheim, G. Müller-Newen, C. Preisinger, 2018, Scientific Reports.

Machine Learning-aided Discovery of Novel Chemotype Antagonists for G Protein-coupled Receptors: The Case of the Adenosine A2A Receptor

P. Carloni, A. Giorgetti, B. Neumaier, 2023, bioRxiv.

HIV-1 Tat Binding to PCAF Bromodomain: Structural Determinants from Computational Methods

S. Pantano, M. Giacca, P. Carloni, 2012, Biology.

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

P. Carloni, R. Nechushtai, G. Rossetti, 2021, JBIC Journal of Biological Inorganic Chemistry.

Structural properties of polyglutamine aggregates investigated via molecular dynamics simulations.

Alessandra Magistrato, Paolo Carloni, Annalisa Pastore, 2008, The journal of physical chemistry. B.

Enhanced Sampling Approach to the Induced-Fit Docking Problem in Protein-Ligand Binding: The Case of Mono-ADP-Ribosylation Hydrolase Inhibitors.

P. Carloni, Riccardo Capelli, G. Rossetti, 2021, Journal of chemical theory and computation.

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

P. Carloni, Riccardo Capelli, G. Rossetti, 2021, bioRxiv.

Docking Ligands on Protein Surfaces: The Case Study of Prion Protein.

Maria Laura Bolognesi, Paolo Carloni, Andrea Cavalli, 2009, Journal of chemical theory and computation.

Structural prediction of the interaction of the tumor suppressor p27KIP1 with cyclin A/CDK2 identifies a novel catalytically relevant determinant

P. Carloni, G. Rossetti, B. Lüscher, 2017, BMC Bioinformatics.

Aggregation of small peptides studied by molecular dynamics simulations

A. Amadei, I. Daidone, G. Rossetti, 2006, Proteins.

Predictions of the Poses and Affinity of a Ligand over the Entire Surface of a NEET Protein: The Case of Human MitoNEET

P. Carloni, R. Nechushtai, G. Rossetti, 2023, J. Chem. Inf. Model..

Expanding the boundaries of ligand–target modeling by exascale calculations

U. Rothlisberger, P. Carloni, G. Rossetti, 2021, WIREs Computational Molecular Science.

Assessment of Intracellular Auto-Modification Levels of ARTD10 Using Mono-ADP-Ribose-Specific Macrodomains 2 and 3 of Murine Artd8.

G. Rossetti, B. Lüscher, Laura Eckei, 2018, Methods in molecular biology.

Low Molecular Weight Inhibitors Targeting the RNA-Binding Protein HuR

P. Carloni, A. Giorgetti, M. Alfonso-Prieto, 2023, International journal of molecular sciences.

Molecular Simulation-Based Structural Prediction of Protein Complexes in Mass Spectrometry: The Human Insulin Dimer

Jinyu Li, Paolo Carloni, Simone Raugei, 2014, PLoS Comput. Biol..

Identification of inhibitors of SARS-CoV-2 3CL-Pro enzymatic activity using a small molecule in-vitro repurposing screen

F. Musiani, Daniela Iaconis, J. Neyts, 2020 .

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

F. Musiani, Daniela Iaconis, J. Neyts, 2021, ACS Pharmacology & Translational Science.

Modeling the allosteric modulation on a G-Protein Coupled Receptor: the case of M2 muscarinic Acetylcholine Receptor in complex with LY211960

P. Carloni, G. Rossetti, G. Rossetti, 2020, Scientific Reports.

Impact of Cholesterol on the Stability of Monomeric 2 and Dimeric Forms of the Translocator Protein TSPO:

Zeineb Si Chaib, P. Carloni, G. Rossetti, 2020 .

Molecular dynamics simulations identify time scale of conformational changes responsible for conformational selection in molecular recognition of HIV-1 transactivation responsive RNA.

Gabriele Varani, Paolo Carloni, Giulia Rossetti, 2014, Journal of the American Chemical Society.

Carnosine and Homocarnosine Degradation Mechanisms by the Human Carnosinase Enzyme CN1: Insights from Multiscale Simulations.

P. Carloni, G. Rossetti, M. De Vivo, 2016, Biochemistry.

High-throughput screening discovers antifibrotic properties of haloperidol by hindering myofibroblast activation.

V. Martinelli, C. Long, M. Giacca, 2019, JCI insight.

Structural Predictions of Intrinsically Disordered Proteins with Computational Methods

G. Rossetti, E. Abad, 2016 .

Physical Chemistry of Drug Permeation through the Cell Membrane with Atomistic Detail

P. Carloni, G. Rossetti, E. Ippoliti, 2023, bioRxiv.

Molecular dynamics simulations identify time scale of conformational changes responsible for conformational selection in molecular recognition of HIV-1 transactivation responsive RNA.

G. Varani, C. Micheletti, P. Carloni, 2014, Journal of the American Chemical Society.