Piero Procacci
Florence, Italy
Last Updated: 09/26/2026
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Found 73 publications
One Blob to Rule Them All: A Universal Dual-Topology Nonequilibrium Framework for Relative and Absolute Binding Free Energies via a Lennard-Jones Blob Reference.
Journal: Journal of chemical theory and computation
Published: May 11, 2026
PrimaDORAC: An improved Web Interface for Rapid GAFF2 Parameter Assignment with ABCG2 Charge Models for Drug Design Applications.
Journal: Journal of computational chemistry
Published: March 06, 2026
Achieving Chemical Accuracy in Cyclodextrin Host-Guest Binding via Integrative Atomistic Modelling.
Journal: Advanced science (Weinheim, Baden-Wurttemberg, Germany)
Published: October 08, 2025
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: Journal of chemical theory and computation
Published: August 11, 2025
Combining QCM and SERS on a Nanophotonic Chip: A Dual-Functional Sensor for Biomolecular Interaction Analysis and Protein Fingerprinting.
Journal: Nanomaterials (Basel, Switzerland)
Published: July 14, 2025
PDBrestore: A Free Web Interface for Processing and Fixing Protein Chains From Raw PDB Files.
Journal: Journal of computational chemistry
Published: February 26, 2025
Antiproliferative Role of Natural and Semi-Synthetic Tocopherols on Colorectal Cancer Cells Overexpressing the Estrogen Receptor β.
Journal: International journal of molecular sciences
Published: November 13, 2024
Methodological and force field effects in the molecular dynamics-based prediction of binding free energies of host-guest systems.
Journal: Physical chemistry chemical physics : PCCP
Published: July 11, 2024
Identification of Potential Inhibitors of the SARS-CoV-2 NSP13 Helicase via Structure-Based Ligand Design, Molecular Docking and Nonequilibrium Alchemical Simulations.
Journal: ChemMedChem
Published: February 27, 2024
Addressing Suboptimal Poses in Nonequilibrium Alchemical Calculations.
Journal: The journal of physical chemistry. B
Published: February 07, 2024
Dealing with Induced Fit, Conformational Selection, and Secondary Poses in Molecular Dynamics Simulations for Reliable Free Energy Predictions.
Journal: Journal of chemical theory and computation
Published: December 01, 2023
SAMPL9 blind predictions for toluene/water partition coefficients using nonequilibrium alchemical approaches.
Journal: The Journal of chemical physics
Published: April 01, 2023
Last Updated: 09/26/2026