Paolo Carloni

According to our database, Paolo Carloni authored at least 23 papers between 2007 and 2024.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2024

3D DFT by block tensor-matrix multiplication via a modified Cannon's algorithm: Implementation and scaling on distributed-memory clusters with fat tree networks.

Nitin Malapally, Viacheslav Bolnykh, Estela Suarez, Paolo Carloni, Thomas Lippert, Davide Mandelli

J. Parallel Distributed Comput., 2024

Impact of Phosphorylation on the Physiological Form of Human alpha-Synuclein in Aqueous Solution.

Emile de Bruyn, Anton Emil Dorn, Giulia Rossetti, Claudio Fernandez, Tiago F. Outeiro, Jörg B. Schulz, Paolo Carloni

J. Chem. Inf. Model., 2024

Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease.

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

J. Chem. Inf. Model., 2024

2023

Physical Chemistry of Chloroquine Permeation through the Cell Membrane with Atomistic Detail.

Mirko Paulikat, GiovanniMaria Piccini, Emiliano Ippoliti, Giulia Rossetti, Fabio Arnesano, Paolo Carloni

J. Chem. Inf. Model., November, 2023

Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations.

Bharath Raghavan, Mirko Paulikat, Katya Ahmad, Lara Callea, Andrea Rizzi, Emiliano Ippoliti, Davide Mandelli, Laura Bonati, Marco de Vivo, Paolo Carloni

J. Chem. Inf. Model., June, 2023

MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations.

Bharath Raghavan, Florian K. Schackert, Andrea Levy, Sophia K. Johnson, Emiliano Ippoliti, Davide Mandelli, Jógvan Magnus Haugaard Olsen, Ursula Rothlisberger, Paolo Carloni

J. Chem. Inf. Model., March, 2023

Mechanism of Calcium Permeation in a Glutamate Receptor Ion Channel.

Florian Karl Schackert, Johann Biedermann, Saeid Abdolvand, Sonja Minniberger, Chen Song, Andrew J. R. Plested, Paolo Carloni, Han Sun

J. Chem. Inf. Model., February, 2023

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

Ke Zuo, Riccardo Capelli, Giulia Rossetti, Rachel Nechushtai, Paolo Carloni

J. Chem. Inf. Model., January, 2023

Molecular Dynamics and Structural Studies of Zinc Chloroquine Complexes.

Mirko Paulikat, Daniele Vitone, Florian Karl 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

J. Chem. Inf. Model., 2023

Scalability of 3D-DFT by block tensor-matrix multiplication on the JUWELS Cluster.

Nitin Malapally, Viacheslav Bolnykh, Estela Suarez, Paolo Carloni, Thomas Lippert, Davide Mandelli

CoRR, 2023

2020

Ligand Pose Predictions for Human G Protein-Coupled Receptors: Insights from the Amber-Based Hybrid Molecular Mechanics/Coarse-Grained Approach.

Jakob Schneider, Ksenia Korshunova, Zeineb Si Chaib, Alejandro Giorgetti, Mercedes Alfonso-Prieto, Paolo Carloni

J. Chem. Inf. Model., 2020

2019

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

Neil J. Bruce, Daniele Narzi, Daniel Trpevski, Siri Camee van Keulen, Anu G. Nair, Ursula Rothlisberger, Rebecca C. Wade, Paolo Carloni, Jeanette Hellgren Kotaleski

PLoS Comput. Biol., 2019

2018

Molecular basis for the increased affinity of an RNA recognition motif with re-engineered specificity: A molecular dynamics and enhanced sampling simulations study.

Anna Bochicchio, Miroslav Krepl, Fan Yang, Gabriele Varani, Jirí Sponer, Paolo Carloni

PLoS Comput. Biol., 2018

2017

Unifying view of mechanical and functional hotspots across class A GPCRs.

Luca Ponzoni, Giulia Rossetti, Luca Maggi, Alejandro Giorgetti, Paolo Carloni, Cristian Micheletti

PLoS Comput. Biol., 2017

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

Jinyu Li, Jörg Vervoorts, Paolo Carloni, Giulia Rossetti, Bernhard Lüscher

BMC Bioinform., 2017

2014

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

Jinyu Li, Giulia Rossetti, Jens Dreyer, Simone Raugei, Emiliano Ippoliti, Bernhard Lüscher, Paolo Carloni

PLoS Comput. Biol., 2014

2012

On the active site of mononuclear B1 metallo β-lactamases: a computational study.

Jacopo Sgrignani, Alessandra Magistrato, Matteo Dal Peraro, Alejandro J. Vila, Paolo Carloni, Roberta Pierattelli

J. Comput. Aided Mol. Des., 2012

2011

Molecular motions in drug design: the coming age of the metadynamics method.

Xevi Biarnés, Salvatore Bongarzone, Attilio Vittorio Vargiu, Paolo Carloni, Paolo Ruggerone

J. Comput. Aided Mol. Des., 2011

2010

On the Zwitterionic Nature of Gas-Phase Peptides and Protein Ions.

Roberto Marchese, Rita Grandori, Paolo Carloni, Simone Raugei

PLoS Comput. Biol., 2010

2009

Mechanism of Action of Cyclophilin A Explored by Metadynamics Simulations.

Vanessa Leone, Gianluca Lattanzi, Carla Molteni, Paolo Carloni

PLoS Comput. Biol., 2009

2008

Parameterization of azole-bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure.

Katrin Spiegel, Alessandra Magistrato, Patrick Maurer, Paolo Ruggerone, Ursula Rothlisberger, Paolo Carloni, Jan Reedijk, Michael L. Klein

J. Comput. Chem., 2008

On the nature of the reaction intermediate in the HIV-1 protease: a quantum chemical study.

V. Carnevale, Simone Raugei, Simone Piana, Paolo Carloni

Comput. Phys. Commun., 2008

2007

Structural models of human big conductance calcium- and voltage-gated potassium channels.

Agata Kranjc, Claudio Anselmi, Paolo Carloni, Frank E. Blaney

Comput. Phys. Commun., 2007