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2020 – today
- 2024
[j20]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): 892-904 (2024)- 2023
- [j19]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:
Molecular Dynamics and Structural Studies of Zinc Chloroquine Complexes. J. Chem. Inf. Model. 63(1): 161-172 (2023) - [j18]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): 643-654 (2023) - [j17]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): 1293-1300 (2023) - [j16]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): 1406-1412 (2023) - [j15]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): 3647-3658 (2023) - [j14]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): 7124-7132 (2023) - [i1]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 abs/2303.13337 (2023) - 2020
- [j13]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): 5103-5116 (2020)
2010 – 2019
- 2019
- [j12]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) - 2018
- [j11]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) - 2017
- [j10]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): 15:1-15:9 (2017) - [j9]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) - 2014
- [j8]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) - 2012
- [j7]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): 425-435 (2012) - 2011
- [j6]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): 395-402 (2011) - 2010
- [j5]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)
2000 – 2009
- 2009
- [j4]Vanessa Leone, Gianluca Lattanzi, Carla Molteni, Paolo Carloni:
Mechanism of Action of Cyclophilin A Explored by Metadynamics Simulations. PLoS Comput. Biol. 5(3) (2009) - 2008
- [j3]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): 120-123 (2008) - [j2]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): 38-49 (2008) - 2007
- [j1]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): 21-26 (2007)
Coauthor Index
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last updated on 2024-10-07 22:24 CEST by the dblp team
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