Paolo Carloni (P Carloni)

ORCID

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 59

Top Venues

Journal of chemical information and modeling

The journal of physical chemistry letters

Journal of chemical theory and computation

Molecules (Basel, Switzerland)

Forschungszentrum Jülich

Università degli Studi di Firenze Dipartimento di Chimica Ugo Schiff (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Forschungszentrum Jülich Sep 01 2016

Germany

Co-director :: INM-11

Forschungszentrum Jülich Sep 01 2013

Germany

Director :: INM-9

Forschungszentrum Jülich Sep 01 2012

Germany

Director :: IAS-5

Rheinisch Westfälische Technische Hochschule Aachen RWTH Aachen Fakultät für Mathematik Informatik und Naturwissenschaften Sep 01 2009

Germany

W3-Professor :: Theoretische Biophysik

Scuola Internazionale Superiore di Studi Avanzati

Italy

Full Professor :: Chemistry

Education History

Università degli Studi di Firenze Dipartimento di Chimica Ugo Schiff Sep 01 1990 - Jul 01 1994

Italy

PHD

Publications

Thomas L Beck, Paolo Carloni, Dilipkumar N Asthagiri
All-Atom Biomolecular Simulation in the Exascale Era. Journal of chemical theory and computation (2024)
Thomas L Beck, Paolo Carloni, Dilipkumar N Asthagiri
All-Atom Biomolecular Simulation in the Exascale Era. Journal of chemical theory and computation 20 (5) (2024)
Lukas Müllender, Andrea Rizzi, Michele Parrinello, Paolo Carloni, Davide Mandelli
Effective data-driven collective variables for free energy calculations from metadynamics of paths. PNAS nexus 3 (4) (2024)
Lukas Müllender, Andrea Rizzi, Michele Parrinello, Paolo Carloni, Davide Mandelli
Effective data-driven collective variables for free energy calculations from metadynamics of paths. PNAS nexus 3 (4) (2024)
Bharath Raghavan, Florian Karl Schackert, Andrea Levy, Sophia K Johnson, Emiliano Ippoliti, Davide Mandelli, Jógvan Magnus Haugaard Olsen, Ursula Röthlisberger, Paolo Carloni
MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations. Journal of chemical information and modeling (2023)
Andrea Rizzi, Paolo Carloni, Michele Parrinello
Free energies at QM accuracy from force fields via multimap targeted estimation. Proceedings of the National Academy of Sciences of the United States of America 120 (46) (2023)
Simone Albani, Elisa Costanzi, Gia Linh Hoang, Maria Kuzikov, Marcus Frings, Narjes Ansari, Nicola Demitri, Toan The Nguyen, Valerio Rizzi, Jörg B Schulz, Carsten Bolm, Andrea Zaliani, Paolo Carloni, Paola Storici, Sybille Krauß
Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. Journal of chemical information and modeling (2023)
Mirko Paulikat, GiovanniMaria Piccini, Emiliano Ippoliti, Sybille Krauß, Fabio Arnesano, Paolo Carloni
Physical Chemistry of Chloroquine Permeation through the Cell Membrane with Atomistic Detail. Journal of chemical information and modeling (2023)
Bharath Raghavan, Florian Karl Schackert, Andrea Levy, Sophia K Johnson, Emiliano Ippoliti, Davide Mandelli, Jógvan Magnus Haugaard Olsen, Ursula Röthlisberger, Paolo Carloni
MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations. Journal of chemical information and modeling 63 (5) (2023)
Florian Karl Schackert, Johann Biedermann, Saeid Abdolvand, Sonja Minniberger, Chen Song, Andrew J R Plested, Paolo Carloni, Han Sun
Mechanism of Calcium Permeation in a Glutamate Receptor Ion Channel. Journal of chemical information and modeling 63 (4) (2023)
Jin Zhang, Dan Song, Florian Karl Schackert, Juan Li, ShengQi Xiang, Changlin Tian, Weimin Gong, Paolo Carloni, Mercedes Alfonso-Prieto, Chaowei Shi
Fluoride permeation mechanism of the Fluc channel in liposomes revealed by solid-state NMR. Science advances 9 (34) (2023)
Ke Zuo, Riccardo Capelli, Sybille Krauß, Rachel Nechushtai, Paolo Carloni
Predictions of the Poses and Affinity of a Ligand over the Entire Surface of a NEET Protein: The Case of Human MitoNEET. Journal of chemical information and modeling 63 (2) (2023)
Bharath Raghavan, Florian Karl Schackert, Andrea Levy, Sophia K Johnson, Emiliano Ippoliti, Davide Mandelli, Jógvan Magnus Haugaard Olsen, Ursula Röthlisberger, Paolo Carloni
MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations. Journal of chemical information and modeling 63 (5) (2023)
Bharath Raghavan, Mirko Paulikat, Katya Ahmad, Lara Callea, Andrea Rizzi, Emiliano Ippoliti, Davide Mandelli, Laura Bonati, Marco De Vivo, Paolo Carloni
Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations. Journal of chemical information and modeling (2023)
Ke Zuo, Riccardo Capelli, Sybille Krauß, Rachel Nechushtai, Paolo Carloni
Predictions of the Poses and Affinity of a Ligand over the Entire Surface of a NEET Protein: The Case of Human MitoNEET. Journal of chemical information and modeling 63 (2) (2023)
Jonas Goßen, Rui Pedro Ribeiro, Dirk Bier, Johannes Ermert, Paolo Carloni, Alejandro Giorgetti, Sybille Krauß
AI-based identification of therapeutic agents targeting GPCRs: introducing ligand type classifiers and systems biology. Chemical science 14 (32) (2023)
Ke Zuo, Riccardo Capelli, Sybille Krauß, Rachel Nechushtai, Paolo Carloni
Predictions of the Poses and Affinity of a Ligand over the Entire Surface of a NEET Protein: The Case of Human MitoNEET. Journal of chemical information and modeling 63 (2) (2023)
Florian Karl Schackert, Johann Biedermann, Saeid Abdolvand, Sonja Minniberger, Chen Song, Andrew J R Plested, Paolo Carloni, Han Sun
Mechanism of Calcium Permeation in a Glutamate Receptor Ion Channel. Journal of chemical information and modeling 63 (4) (2023)
Ke Zuo, Riccardo Capelli, Sybille Krauß, Rachel Nechushtai, Paolo Carloni
Predictions of the Poses and Affinity of a Ligand over the Entire Surface of a NEET Protein: The Case of Human MitoNEET. Journal of chemical information and modeling 63 (2) (2023)
Florian Karl Schackert, Johann Biedermann, Saeid Abdolvand, Sonja Minniberger, Chen Song, Andrew J R Plested, Paolo Carloni, Han Sun
Mechanism of Calcium Permeation in a Glutamate Receptor Ion Channel. Journal of chemical information and modeling (2023)
Bharath Raghavan, Florian Karl Schackert, Andrea Levy, Sophia K Johnson, Emiliano Ippoliti, Davide Mandelli, Jógvan Magnus Haugaard Olsen, Ursula Röthlisberger, Paolo Carloni
MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations. Journal of chemical information and modeling 63 (5) (2023)
Ke Zuo, Agata Kranjc, Riccardo Capelli, Giulia Rossetti, Rachel Nechushtai, Paolo Carloni
Metadynamics simulations of ligands binding to protein surfaces: a novel tool for rational drug design. Physical chemistry chemical physics : PCCP (2023)
Ke Zuo, Riccardo Capelli, Sybille Krauß, Rachel Nechushtai, Paolo Carloni
Predictions of the Poses and Affinity of a Ligand over the Entire Surface of a NEET Protein: The Case of Human MitoNEET. Journal of chemical information and modeling (2023)
Florian Karl Schackert, Johann Biedermann, Saeid Abdolvand, Sonja Minniberger, Chen Song, Andrew J R Plested, Paolo Carloni, Han Sun
Mechanism of Calcium Permeation in a Glutamate Receptor Ion Channel. Journal of chemical information and modeling 63 (4) (2023)
Benjamin Philipp Joseph, Verena Weber, Lisa Knüpfer, Alejandro Giorgetti, Mercedes Alfonso-Prieto, Sybille Krauß, Paolo Carloni, Sybille Krauß
Low Molecular Weight Inhibitors Targeting the RNA-Binding Protein HuR. International journal of molecular sciences 24 (17) (2023)
Florian Karl Schackert, Johann Biedermann, Saeid Abdolvand, Sonja Minniberger, Chen Song, Andrew J R Plested, Paolo Carloni, Han Sun
Mechanism of Calcium Permeation in a Glutamate Receptor Ion Channel. Journal of chemical information and modeling 63 (4) (2023)
Henri-Baptiste Marjault, Sohn Yang-Sung, Ke Zuo, Paolo Carloni, Ron Mittler, Rachel Nechushtai
Structure-Based Screening Reveals a Ligand That Stabilizes the [2Fe-2S] Clusters of Human mitoNEET and Reduces Ovarian Cancer Cell Proliferation. The journal of physical chemistry. B 126 (46) (2022)
Mirko Paulikat, Juan Aranda, Emiliano Ippoliti, Modesto Orozco, Paolo Carloni
Proton Transfers to DNA in Native Electrospray Ionization Mass Spectrometry: A Quantum Mechanics/Molecular Mechanics Study. The journal of physical chemistry letters 13 (51) (2022)
Arianna Colini Baldeschi, Marco Zattoni, Silvia Vanni, Lea Nikolic, Chiara Ferracin, Giuseppina La Sala, Maria Summa, Rosalia Bertorelli, Sine Mandrup Bertozzi, Gabriele Giachin, Paolo Carloni, Maria Laura Bolognesi, Marco De Vivo, Giuseppe Legname
Innovative Non-PrP-Targeted Drug Strategy Designed to Enhance Prion Clearance. Journal of medicinal chemistry 65 (13) (2022)
Simona S Ghanem, Nour K Majbour, Nishant N Vaikath, Mustafa T Ardah, Daniel Erskine, Nanna Møller Jensen, Muneera Fayyad, Indulekha P Sudhakaran, Eftychia Vasili, Katerina Melachroinou, Ilham Y Abdi, Ilaria Poggiolini, Patricia Santos, Anton Emil Dorn, Paolo Carloni, Kostas Vekrellis, Johannes Attems, Ian G McKeith, Tiago F Outeiro, Poul Henning Jensen, Omar M A El-Agnaf
α-Synuclein phosphorylation at serine 129 occurs after initial protein deposition and inhibits seeded fibril formation and toxicity. Proceedings of the National Academy of Sciences of the United States of America 119 (15) (2022)
Mirko Paulikat, Daniele Vitone, Florian Karl Schackert, Nils Schuth, Alessandra Barbanente, GiovanniMaria Piccini, Emiliano Ippoliti, Sybille Krauß, Adam H Clark, Maarten Nachtegaal, Michael Haumann, Holger Dau, Paolo Carloni, Silvano Geremia, Rita De Zorzi, Liliana Quintanar, Fabio Arnesano
Molecular Dynamics and Structural Studies of Zinc Chloroquine Complexes. Journal of chemical information and modeling (2022)
Mirko Paulikat, Juan Aranda, Emiliano Ippoliti, Modesto Orozco, Paolo Carloni
Proton Transfers to DNA in Native Electrospray Ionization Mass Spectrometry: A Quantum Mechanics/Molecular Mechanics Study. The journal of physical chemistry letters 13 (51) (2022)
Oscar Palomino-Hernandez, Carlo Santambrogio, Sybille Krauß, Claudio O Fernandez, Rita Grandori, Paolo Carloni
Molecular Dynamics-Assisted Interpretation of Experimentally Determined Intrinsically Disordered Protein Conformational Components: The Case of Human α-Synuclein. The journal of physical chemistry. B 126 (20) (2022)
Mirko Paulikat, Juan Aranda, Emiliano Ippoliti, Modesto Orozco, Paolo Carloni
Proton Transfers to DNA in Native Electrospray Ionization Mass Spectrometry: A Quantum Mechanics/Molecular Mechanics Study. The journal of physical chemistry letters 13 (51) (2022)
Mirko Paulikat, Juan Aranda, Emiliano Ippoliti, Modesto Orozco, Paolo Carloni
Proton Transfers to DNA in Native Electrospray Ionization Mass Spectrometry: A Quantum Mechanics/Molecular Mechanics Study. The journal of physical chemistry letters 13 (51) (2022)
Mirko Paulikat, Juan Aranda, Emiliano Ippoliti, Modesto Orozco, Paolo Carloni
Proton Transfers to DNA in Native Electrospray Ionization Mass Spectrometry: A Quantum Mechanics/Molecular Mechanics Study. The journal of physical chemistry letters (2022)
Maria Gabriella Chiariello, Mercedes Alfonso-Prieto, Emiliano Ippoliti, Christoph Fahlke, Paolo Carloni
Mechanisms Underlying Proton Release in CLC-type F-/H+ Antiporters. The journal of physical chemistry letters 12 (18) (2021)
Daria V Berdnikova, Paolo Carloni, Sybille Krauß, Giulia Rossetti
Role and Perspective of Molecular Simulation-Based Investigation of RNA-Ligand Interaction: From Small Molecules and Peptides to Photoswitchable RNA Binding. Molecules (Basel, Switzerland) 26 (11) (2021)
Hien T T Lai, Alejandro Giorgetti, Sybille Krauß, Toan The Nguyen, Paolo Carloni, Agata Kranjc
The Interplay of Cholesterol and Ligand Binding in hTSPO from Classical Molecular Dynamics Simulations. Molecules (Basel, Switzerland) 26 (5) (2021)
Ke Zuo, Henri-Baptiste Marjault, Kara L Bren, Giulia Rossetti, Rachel Nechushtai, Paolo Carloni
The two redox states of the human NEET proteins' [2Fe-2S] clusters. Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry 26 (7) (2021)
Divya Sitani, Alejandro Giorgetti, Mercedes Alfonso-Prieto, Paolo Carloni
Robust principal component analysis-based prediction of protein-protein interaction hot spots. Proteins 89 (6) (2021)
Ksenia Korshunova, Paolo Carloni
Ligand Affinities within the Open-Boundary Molecular Mechanics/Coarse-Grained Framework (I): Alchemical Transformations within the Hamiltonian Adaptive Resolution Scheme. The journal of physical chemistry. B 125 (3) (2021)
Qianqian Zhao, Riccardo Capelli, Paolo Carloni, Bernhard Lüscher, Jinyu Li, Sybille Krauß
Enhanced Sampling Approach to the Induced-Fit Docking Problem in Protein-Ligand Binding: The Case of Mono-ADP-Ribosylation Hydrolase Inhibitors. Journal of chemical theory and computation (2021)
Andrea Rizzi, Paolo Carloni, Michele Parrinello
Targeted Free Energy Perturbation Revisited: Accurate Free Energies from Mapped Reference Potentials. The journal of physical chemistry letters 12 (39) (2021)
Narjes Ansari, Valerio Rizzi, Paolo Carloni, Michele Parrinello
Water-Triggered, Irreversible Conformational Change of SARS-CoV-2 Main Protease on Passing from the Solid State to Aqueous Solution. Journal of the American Chemical Society 143 (33) (2021)
Jonas Goßen, Simone Albani, Anton Hanke, Benjamin P Joseph, Cathrine Bergh, Maria Kuzikov, Elisa Costanzi, Candida Manelfi, Paola Storici, Philip Gribbon, Andrea R Beccari, Carmine Talarico, Francesca Spyrakis, Erik Lindahl, Andrea Zaliani, Paolo Carloni, Rebecca C Wade, Francesco Musiani, Daria B Kokh, Sybille Krauß
A Blueprint for High Affinity SARS-CoV-2 Mpro Inhibitors from Activity-Based Compound Library Screening Guided by Analysis of Protein Dynamics. ACS pharmacology & translational science 4 (3) (2021)
Zeineb Si Chaib, Alessandro Marchetto, Klevia Dishnica, Paolo Carloni, Alejandro Giorgetti, Sybille Krauß
Impact of Cholesterol on the Stability of Monomeric and Dimeric Forms of the Translocator Protein TSPO: A Molecular Simulation Study. Molecules (Basel, Switzerland) 25 (18) (2020)
Jakob Schneider, Ksenia Korshunova, Zeineb Si Chaib, Alejandro Giorgetti, Mercedes Alfonso-Prieto, Paolo Carloni
Ligand Pose Predictions for Human G Protein-Coupled Receptors: Insights from the Amber-Based Hybrid Molecular Mechanics/Coarse-Grained Approach. Journal of chemical information and modeling 60 (10) (2020)
Maria Gabriella Chiariello, Viacheslav Bolnykh, Emiliano Ippoliti, Simone Meloni, Jógvan Magnus Haugaard Olsen, Thomas Beck, Ursula Röthlisberger, Christoph Fahlke, Paolo Carloni
Molecular Basis of CLC Antiporter Inhibition by Fluoride. Journal of the American Chemical Society 142 (16) (2020)
Oscar Palomino-Hernandez, Fiamma A Buratti, Pamela S Sacco, Sybille Krauß, Paolo Carloni, Claudio O Fernandez
Role of Tyr-39 for the Structural Features of α-Synuclein and for the Interaction with a Strong Modulator of Its Amyloid Assembly. International journal of molecular sciences 21 (14) (2020)
Riccardo Capelli, Wenping Lyu, Viacheslav Bolnykh, Simone Meloni, Jógvan Magnus Haugaard Olsen, Ursula Röthlisberger, Michele Parrinello, Paolo Carloni
Accuracy of Molecular Simulation-Based Predictions of koff Values: A Metadynamics Study. The journal of physical chemistry letters 11 (15) (2020)
Riccardo Capelli, Anna Bochicchio, GiovanniMaria Piccini, Rodrigo Casasnovas, Paolo Carloni, Michele Parrinello
Chasing the Full Free Energy Landscape of Neuroreceptor/Ligand Unbinding by Metadynamics Simulations. Journal of chemical theory and computation 15 (5) (2019)
Neil J Bruce, Daniele Narzi, Daniel Trpevski, Siri Camee van Keulen, Anu G Nair, Ursula Röthlisberger, Rebecca C Wade, Paolo Carloni, Jeanette Hellgren Kotaleski
Regulation of adenylyl cyclase 5 in striatal neurons confers the ability to detect coincident neuromodulatory signals. PLoS computational biology 15 (10) (2019)
Thomas Tarenzi, Vania Calandrini, Raffaello Potestio, Paolo Carloni
Open-Boundary Molecular Mechanics/Coarse-Grained Framework for Simulations of Low-Resolution G-Protein-Coupled Receptor-Ligand Complexes. Journal of chemical theory and computation 15 (3) (2019)
Jógvan Magnus Haugaard Olsen, Viacheslav Bolnykh, Simone Meloni, Emiliano Ippoliti, Martin Peter Bircher, Paolo Carloni, Ursula Röthlisberger
MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry. Journal of chemical theory and computation 15 (6) (2019)
Viacheslav Bolnykh, Jógvan Magnus Haugaard Olsen, Simone Meloni, Martin Peter Bircher, Emiliano Ippoliti, Paolo Carloni, Ursula Röthlisberger
Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC. Journal of chemical theory and computation 15 (10) (2019)
Riccardo Capelli, Paolo Carloni, Michele Parrinello
Exhaustive Search of Ligand Binding Pathways via Volume-Based Metadynamics. The journal of physical chemistry letters 10 (12) (2019)
Carolina Sánchez-López, Sybille Krauß, Liliana Quintanar, Paolo Carloni
Structural Determinants of the Prion Protein N-Terminus and Its Adducts with Copper Ions. International journal of molecular sciences 20 (1) (2018)
L Maggi, Paolo Carloni, Sybille Krauß
Vibrational Energy in Proteins Correlates with Topology. The journal of physical chemistry letters 9 (22) (2018)

Paolo Carloni.css-eqlu8i{font-size:small;padding-left:4px;} (P Carloni)

Publication Activity (10 Years)

Top Topics

Top Venues

Paolo Carloni (P Carloni)