Paolo Carloni

Publication Activity (10 Years)

Years Active: 2007-2024
Publications (10 Years): 13

Top Topics

Protein Complexes

Mass Spectrometry

High Throughput

Top Venues

J. Chem. Inf. Model.

PLoS Comput. Biol.

Publications

Simone Albani, Elisa Costanzi, Gia Linh Hoang, Maria Kuzikov, Marcus Frings, Narjes Ansari, Nicola Demitri, Toan T. Nguyen, Valerio Rizzi, Jörg B. Schulz, Carsten Bolm, Andrea Zaliani, Paolo Carloni, Paola Storici, Giulia Rossetti
Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J. Chem. Inf. Model. 64 (3) (2024)
Nitin Malapally, Viacheslav Bolnykh, Estela Suarez, Paolo Carloni, Thomas Lippert, Davide Mandelli
Scalability of 3D-DFT by block tensor-matrix multiplication on the JUWELS Cluster. CoRR (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. J. Chem. Inf. Model. 63 (4) (2023)
Mirko Paulikat, GiovanniMaria Piccini, Emiliano Ippoliti, Giulia Rossetti, Fabio Arnesano, Paolo Carloni
Physical Chemistry of Chloroquine Permeation through the Cell Membrane with Atomistic Detail. J. Chem. Inf. Model. 63 (22) (2023)
Mirko Paulikat, Daniele Vitone, Florian K. Schackert, Nils Schuth, Alessandra Barbanente, GiovanniMaria Piccini, Emiliano Ippoliti, Giulia Rossetti, 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. J. Chem. Inf. Model. 63 (1) (2023)
Ke Zuo, Riccardo Capelli, Giulia Rossetti, 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. J. Chem. Inf. Model. 63 (2) (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. J. Chem. Inf. Model. 63 (12) (2023)
Bharath Raghavan, Florian K. Schackert, Andrea Levy, Sophia K. Johnson, Emiliano Ippoliti, Davide Mandelli, Jógvan Magnus Haugaard Olsen, Ursula Rothlisberger, Paolo Carloni
MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations. J. Chem. Inf. Model. 63 (5) (2023)
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. J. Chem. Inf. Model. 60 (10) (2020)
Neil J. Bruce, Daniele Narzi, Daniel Trpevski, Siri Camee van Keulen, Anu G. Nair, Ursula Rothlisberger, 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 Comput. Biol. 15 (10) (2019)
Anna Bochicchio, Miroslav Krepl, Fan Yang, Gabriele Varani, Jirí Sponer, Paolo Carloni
Molecular basis for the increased affinity of an RNA recognition motif with re-engineered specificity: A molecular dynamics and enhanced sampling simulations study. PLoS Comput. Biol. 14 (12) (2018)
Luca Ponzoni, Giulia Rossetti, Luca Maggi, Alejandro Giorgetti, Paolo Carloni, Cristian Micheletti
Unifying view of mechanical and functional hotspots across class A GPCRs. PLoS Comput. Biol. 13 (2) (2017)
Jinyu Li, Jörg Vervoorts, Paolo Carloni, Giulia Rossetti, Bernhard Lüscher
Structural prediction of the interaction of the tumor suppressor p27KIP1 with cyclin A/CDK2 identifies a novel catalytically relevant determinant. BMC Bioinform. 18 (1) (2017)
Jinyu Li, Giulia Rossetti, Jens Dreyer, Simone Raugei, Emiliano Ippoliti, Bernhard Lüscher, Paolo Carloni
Molecular Simulation-Based Structural Prediction of Protein Complexes in Mass Spectrometry: The Human Insulin Dimer. PLoS Comput. Biol. 10 (9) (2014)
Jacopo Sgrignani, Alessandra Magistrato, Matteo Dal Peraro, Alejandro J. Vila, Paolo Carloni, Roberta Pierattelli
On the active site of mononuclear B1 metallo β-lactamases: a computational study. J. Comput. Aided Mol. Des. 26 (4) (2012)
Xevi Biarnés, Salvatore Bongarzone, Attilio Vittorio Vargiu, Paolo Carloni, Paolo Ruggerone
Molecular motions in drug design: the coming age of the metadynamics method. J. Comput. Aided Mol. Des. 25 (5) (2011)
Roberto Marchese, Rita Grandori, Paolo Carloni, Simone Raugei
On the Zwitterionic Nature of Gas-Phase Peptides and Protein Ions. PLoS Comput. Biol. 6 (5) (2010)
Vanessa Leone, Gianluca Lattanzi, Carla Molteni, Paolo Carloni
Mechanism of Action of Cyclophilin A Explored by Metadynamics Simulations. PLoS Comput. Biol. 5 (3) (2009)
Katrin Spiegel, Alessandra Magistrato, Patrick Maurer, Paolo Ruggerone, Ursula Rothlisberger, Paolo Carloni, Jan Reedijk, Michael L. Klein
Parameterization of azole-bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure. J. Comput. Chem. 29 (1) (2008)
V. Carnevale, Simone Raugei, Simone Piana, Paolo Carloni
On the nature of the reaction intermediate in the HIV-1 protease: a quantum chemical study. Comput. Phys. Commun. 179 (1-3) (2008)
Agata Kranjc, Claudio Anselmi, Paolo Carloni, Frank E. Blaney
Structural models of human big conductance calcium- and voltage-gated potassium channels. Comput. Phys. Commun. 177 (1-2) (2007)