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Chemistry

D-Index
68
Citations
15492
World Ranking
6572
National Ranking
479

Overview

Paolo Carloni is affiliated with Forschungszentrum Jülich in Germany and has contributed extensively to the field of biochemistry, genetics, and molecular biology. Their work spans several subfields, including molecular biology, materials chemistry, spectroscopy, computational theory and mathematics, and cellular and molecular neuroscience.

The scientist's research covers a variety of main topics, such as:

  • Protein Structure and Dynamics
  • Computational Drug Discovery Methods
  • Receptor Mechanisms and Signaling
  • Lipid Membrane Structure and Behavior
  • Machine Learning in Materials Science
  • Analytical Chemistry and Chromatography
  • RNA and protein synthesis mechanisms

Several recent papers highlight Paolo Carloni's research focus and contributions. These include:

  • "α-Synuclein phosphorylation at serine 129 occurs after initial protein deposition and inhibits seeded fibril formation and toxicity," published in 2022 in Proceedings of the National Academy of Sciences
  • "The balancing act of NEET proteins: Iron, ROS, calcium and metabolism," published in 2020 in Biochimica et Biophysica Acta (BBA) - Molecular Cell Research
  • "A Blueprint for High Affinity SARS-CoV-2 Mpro Inhibitors from Activity-Based Compound Library Screening Guided by Analysis of Protein Dynamics," published in 2021 in ACS Pharmacology & Translational Science
  • "Enhanced-Sampling Simulations for the Estimation of Ligand Binding Kinetics: Current Status and Perspective," published in 2022 in Frontiers in Molecular Biosciences
  • "Accuracy of Molecular Simulation-Based Predictions of k off Values: A Metadynamics Study," published in 2020 in The Journal of Physical Chemistry Letters

Frequent coauthors who collaborate with Paolo Carloni include:

  • Giulia Rossetti
  • Alejandro Giorgetti
  • Mercedes Alfonso-Prieto
  • Emiliano Ippoliti
  • Ke Zuo

Paolo Carloni's research is published in several high-profile venues, reflecting the interdisciplinary nature of the work. Key publication venues include:

  • bioRxiv (Cold Spring Harbor Laboratory)
  • Journal of Chemical Information and Modeling
  • The Journal of Physical Chemistry Letters
  • arXiv (Cornell University)
  • Zenodo (CERN European Organization for Nuclear Research)

Best Publications

  • Promoting transparency and reproducibility in enhanced molecular simulations

    M. Bonomi;M. Bonomi;B. Giovanni;C. Camilloni;G.A. Tribello

  • The Role and Perspective of Ab Initio Molecular Dynamics in the Study of Biological Systems

    Paolo Carloni;Ursula Rothlisberger;Michele Parrinello

  • Unbinding Kinetics of a p38 MAP Kinase Type II Inhibitor from Metadynamics Simulations

    Rodrigo Casasnovas;Vittorio Limongelli;Vittorio Limongelli;Pratyush Tiwary;Paolo Carloni

  • Accurate and efficient description of protein vibrational dynamics: comparing molecular dynamics and Gaussian models.

    Cristian Micheletti;Paolo Carloni;Amos Maritan

  • Electronic structure of wet DNA.

    Francesco Luigi Gervasio;Paolo Carloni;Michele Parrinello

  • Coarse-grained model of proteins incorporating atomistic detail of the active site.

    Marilisa Neri;Claudio Anselmi;Michele Cascella;Amos Maritan

  • Key Steps of the cis-Platin-DNA Interaction: Density Functional Theory-Based Molecular Dynamics Simulations

    Paolo Carloni;and Michiel Sprik;Wanda Andreoni

  • Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa

    Michele Cascella;Alessandra Magistrato;Ivano Tavernelli;Paolo Carloni

  • Role of conformational fluctuations in the enzymatic reaction of HIV-1 protease.

    Stefano Piana;Paolo Carloni;Michele Parrinello

  • Drug resistance in HIV‐1 protease: Flexibility‐assisted mechanism of compensatory mutations

    Stefano Piana;Paolo Carloni;Ursula Rothlisberger

  • Substrate binding mechanism of HIV-1 protease from explicit-solvent atomistic simulations.

    Fabio Pietrucci;Fabrizio Marinelli;Paolo Carloni;Alessandro Laio

  • Targeting biomolecular flexibility with metadynamics

    Vanessa Leone;Fabrizio Marinelli;Fabrizio Marinelli;Fabrizio Marinelli;Paolo Carloni;Paolo Carloni;Paolo Carloni;Michele Parrinello

  • Ab initio molecular dynamics-based assignment of the protonation state of pepstatin A/HIV-1 protease cleavage site.

    Stefano Piana;Daniel Sebastiani;Paolo Carloni;Michele Parrinello

  • Bioinorganic chemistry of Parkinson's disease: Structural determinants for the copper-mediated amyloid formation of Alpha-Synuclein.

    Andrés Binolfi;Esaú E. Rodriguez;Daniela Valensin;Nicola D’Amelio

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

    Elena Campaner;Elena Campaner;Alessandra Rustighi;Alessandro Zannini;Alessandro Zannini;Alberto Cristiani

  • Target-related applications of first principles quantum chemical methods in drug design.

    Andrea Cavalli;Paolo Carloni;Maurizio Recanatini

  • Water and potassium dynamics inside the KcsA K(+) channel.

    Leonardo Guidoni;Vincent Torre;Paolo Carloni;Paolo Carloni

  • Conformational flexibility of the catalytic Asp dyad in HIV-1 protease: An ab initio study on the free enzyme.

    Stefano Piana;Paolo Carloni;Paolo Carloni

  • Reaction Mechanism of HIV-1 Protease by Hybrid Car-Parrinello/Classical MD Simulations

    Stefano Piana;Denis Bucher;Paolo Carloni;Ursula Rothlisberger

  • Inhibition of α-Synuclein Fibrillization by Dopamine Is Mediated by Interactions with Five C-Terminal Residues and with E83 in the NAC Region

    Fernando E. Herrera;Fernando E. Herrera;Alessandra Chesi;Alessandra Chesi;Katerina E. Paleologou;Adrian Schmid

Frequent Co-Authors

Ursula Rothlisberger
Ursula Rothlisberger École Polytechnique Fédérale de Lausanne
Giuseppe Legname
Giuseppe Legname International School for Advanced Studies
Simone Raugei
Simone Raugei Pacific Northwest National Laboratory
Andrea Cavalli
Andrea Cavalli Italian Institute of Technology
Maria Laura Bolognesi
Maria Laura Bolognesi University of Bologna
Matteo Dal Peraro
Matteo Dal Peraro École Polytechnique Fédérale de Lausanne
Rebecca C. Wade
Rebecca C. Wade Heidelberg Institute for Theoretical Studies
Mauro Giacca
Mauro Giacca King's College London
Stefano Gustincich
Stefano Gustincich Italian Institute of Technology

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