Piero Procacci

University of Florence — Italy

Biochemistry, Genetics and Molecular Biology · Life Sciences

42h-index5.2kcitations200works1.82yr avg
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Research Topics

Protein Structure and Dynamics(67), Spectroscopy and Quantum Chemical Studies(55), Advanced Chemical Physics Studies(38), Computational Drug Discovery Methods(24), Advanced Thermodynamics and Statistical Mechanics(24)

Publications200 total

Comparative Study of Folded/Unfolded Peptide Dynamics with Modern AMBER Force Fields and Water Models
Zenodo (CERN European Organization for Nuclear Research)·2026Open Access
Comparative Study of Folded/Unfolded Peptide Dynamics with Modern AMBER Force Fields and Water Models
Zenodo (CERN European Organization for Nuclear Research)·2026Open Access
Fluorinated Alcohol Biosolvents and α-Helix Peptide Secondary Structure: A Molecular Dynamics Study on the Solvent Concentration Effect
Liquids·2026Open Access
Achieving Chemical Accuracy in Cyclodextrin Host–Guest Binding via Integrative Atomistic Modelling
Advanced Science·2025· 2 citedOpen Access
Fluorinated Alcohol Biosolvents and α-helix Peptide Secondary Structure: a Molecular Dynamics Study on Solvent Concentration Effect
Preprints.org·2025Open Access
Combining QCM and SERS on a Nanophotonic Chip: A Dual-Functional Sensor for Biomolecular Interaction Analysis and Protein Fingerprinting
Nanomaterials·2025Open Access
Solvation Free Energies of Drug-like Molecules via Fast Growth in an Explicit Solvent: Assessment of the AM1-BCC, RESP/HF/6–31G*, RESP-QM/MM, and ABCG2 Fixed-Charge Approaches
Journal of Chemical Theory and Computation·2025· 1 citedOpen Access
Ultrasensitive Detection of FKBP12 Using a Synthetic Receptor‐Functionalized QCM Nanoplatform
Advanced Sensor Research·2025· 2 citedOpen Access
Development of a New AMBER Force Field for Cysteine and Histidine Cadmium‐Binding Proteins and Its Validation Through QM/MM MD Simulations
Journal of Computational Chemistry·2025· 1 citedOpen Access
PDBrestore: A Free Web Interface for Processing and Fixing Protein Chains From Raw PDB Files
Journal of Computational Chemistry·2025Open Access
Antiproliferative Role of Natural and Semi-Synthetic Tocopherols on Colorectal Cancer Cells Overexpressing the Estrogen Receptor β
International Journal of Molecular Sciences·2025· 1 citedOpen Access
Metalloproteins Investigation for the Development of new Inhibitors
2024Open Access
Front Cover: Identification of Potential Inhibitors of the SARS‐CoV‐2 NSP13 Helicase via Structure‐Based Ligand Design, Molecular Docking and Nonequilibrium Alchemical Simulations (ChemMedChem 10/2024)
ChemMedChem·2024Open Access
Identification of Potential Inhibitors of the SARS‐CoV‐2 NSP13 Helicase via Structure‐Based Ligand Design, Molecular Docking and Nonequilibrium Alchemical Simulations
ChemMedChem·2024· 6 citedOpen Access
Addressing Suboptimal Poses in Nonequilibrium Alchemical Calculations
The Journal of Physical Chemistry B·2024· 3 citedOpen Access
Methodological and force field effects in the molecular dynamics-based prediction of binding free energies of host–guest systems
Physical Chemistry Chemical Physics·2024· 13 citedOpen Access
Dataset for "Identification of Potential inhibitors of the SARS-CoV2 NSP13 Helicase via Structure-Based Ligand Design, Molecular Docking and Nonequilibrium Alchemical Simulations"
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
Dataset for "Identification of Potential inhibitors of the SARS-CoV2 NSP13 Helicase via Structure-Based Ligand Design, Molecular Docking and Nonequilibrium Alchemical Simulations"
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
Dealing with Induced Fit, Conformational Selection, and Secondary Poses in Molecular Dynamics Simulations for Reliable Free Energy Predictions
Journal of Chemical Theory and Computation·2023· 12 citedOpen Access
Dealing with induced fit, conformational selection and secondary poses in molecular dynamics simulations for reliable free energy predictions
2023Open Access
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Frequent Co-authors

Riccardo Chelli(24), Vincenzo Schettino(12), Marco Pagliai(8), Gianni Cardini(8), Massimo Marchi(7), Francesco Luigi Gervasio(6), Marina Macchiagodena(6), Simone Marsili(6), Alessandro Barducci(5), S. Califano(4), Guido Guarnieri(3), Roberto Righini(3), Stefano Menichetti(3), Tom Darden(2), F. Iannone(2), Giorgio F. Signorini(2), Claudia Andreini(2), Antonio Rosato(2), B. J. Berne(2), Gabriella Caminati(2)