Search Results - "Procacci, Piero"

Fluorinated Alcohol Biosolvents and α -Helix Peptide Secondary Structure: A Molecular Dynamics Study on the Solvent Concentration Effect.

Authors: Casoria, Michele Pagliai, Marco Andreini, Claudia et al.

Source: Liquids (2673-8015); Mar2026, Vol. 6 Issue 1, p6, 11p

Achieving Chemical Accuracy in Cyclodextrin Host–Guest Binding via Integrative Atomistic Modelling.

Authors: Wang, Xiaohui Qiu, Linqiong Wang, Hongyu et al.

Source: Advanced Science; 2/18/2026, Vol. 13 Issue 10, p1-10, 10p

On the NS-DSSB unidirectional estimates in the SAMPL6 SAMPLing challenge.

Authors: Procacci, Piero Macchiagodena, Marina

Source: Journal of Computer-Aided Molecular Design; Oct2021, Vol. 35 Issue 10, p1055-1065, 11p

Binding free energy predictions in host-guest systems using Autodock4. A retrospective analysis on SAMPL6, SAMPL7 and SAMPL8 challenges.

Authors: Casbarra, Lorenzo Procacci, Piero

Source: Journal of Computer-Aided Molecular Design; Jun2021, Vol. 35 Issue 6, p721-729, 9p

PrimaDORAC: An improved Web Interface for Rapid GAFF2 Parameter Assignment with ABCG2 Charge Models for Drug Design Applications.

Authors: Procacci, Piero¹, piero.procacci@unifi.it

Source: Journal of Computational Chemistry; 6/30/2026, Vol. 47 Issue 17, p1-7, 7p

Ultrasensitive Detection of FKBP12 Using a Synthetic Receptor‐Functionalized QCM Nanoplatform.

Authors: Tozzetti, Martina Martina, Maria Raffaella Lucchesi, Giacomo et al.

Source: Advanced Sensor Research; Oct2025, Vol. 4 Issue 10, p1-11, 11p

SAMPL6 blind predictions of water-octanol partition coefficients using nonequilibrium alchemical approaches.

Authors: Procacci, Piero Guarnieri, Guido

Source: Journal of Computer-Aided Molecular Design; Apr2020, Vol. 34 Issue 4, p371-384, 14p

SAMPL7 blind predictions using nonequilibrium alchemical approaches.

Authors: Procacci, Piero Guarnieri, Guido

Source: Journal of Computer-Aided Molecular Design; 2021, Vol. 35 Issue 1, p37-47, 11p

Development of a New AMBER Force Field for Cysteine and Histidine Cadmium‐Binding Proteins and Its Validation Through QM/MM MD Simulations.

Authors: Orlandi, Matteo Macchiagodena, Marina Procacci, Piero et al.

Source: Journal of Computational Chemistry; 6/15/2025, Vol. 46 Issue 16, p1-13, 13p

A remark on the efficiency of the double-system/single-box nonequilibrium approach in the SAMPL6 SAMPLing challenge.

Authors: Procacci, Piero¹, procacci@unifi.it

Source: Journal of Computer-Aided Molecular Design; Jun2020, Vol. 34 Issue 6, p635-639, 5p

PDBrestore: A Free Web Interface for Processing and Fixing Protein Chains From Raw PDB Files.

Authors: Procacci, Piero¹, piero.procacci@unifi.it

Source: Journal of Computational Chemistry; 5/15/2025, Vol. 46 Issue 13, p1-10, 10p

Antiproliferative Role of Natural and Semi-Synthetic Tocopherols on Colorectal Cancer Cells Overexpressing the Estrogen Receptor β.

Authors: Falsetti, Irene Palmini, Gaia Zonefrati, Roberto et al.

Source: International Journal of Molecular Sciences. Mar2025, Vol. 26 Issue 5, p2305. 24p.

Does Hamiltonian Replica Exchange via Lambda-Hopping Enhance the Sampling in Alchemical Free Energy Calculations?

Authors: Procacci, Piero¹ (AUTHOR) piero.procacci@unifi.it

Source: Molecules. Jul2022, Vol. 27 Issue 14, pN.PAG-N.PAG. 12p.

NE‐RDFE: A protocol and toolkit for computing relative dissociation free energies with GROMACS between dissimilar molecules using bidirectional nonequilibrium dual topology schemes.

Authors: Macchiagodena, Marina Pagliai, Marco Procacci, Piero

Source: Journal of Computational Chemistry; 5/5/2023, Vol. 44 Issue 12, p1221-1230, 10p

Combining QCM and SERS on a Nanophotonic Chip: A Dual-Functional Sensor for Biomolecular Interaction Analysis and Protein Fingerprinting.

Authors: Bartolini, Cosimo Tozzetti, Martina Gellini, Cristina et al.

Source: Nanomaterials (2079-4991). Aug2025, Vol. 15 Issue 16, p1230. 24p.

Subjects: Biosensors, Quartz crystal microbalances, Molecular recognition, Nanophotonics, Intermolecular interactions, SERS spectroscopy, Peptide mass fingerprinting

Local Ordering and Mobility of Water–Glycerol Mixture Components in the Microporous Mordenite According to the Molecular Dynamics Simulation Data.

Authors: Egorov, A. V. Egorova, M. I. Mizyulin, D. A. et al.

Source: Journal of Structural Chemistry. Mar2025, Vol. 66 Issue 3, p612-625. 14p.

Blocking the FKBP12 induced dendrimeric burst in aberrant aggregation of α-synuclein by using the ElteN378 synthetic inhibitor.

Authors: Caminati, Gabriella Martina, Maria Raffaella Menichetti, Stefano et al.

Source: Journal of Enzyme Inhibition & Medicinal Chemistry. Dec2019, Vol. 34 Issue 1, p1711-1715. 5p.

Insights into the Conformational Switching Mechanism of the Human Vascular Endothelial Growth Factor Receptor Type 2 Kinase Domain.

Authors: Chioccioli, Matteo Marsili, Simone Bonaccini, Claudia et al.

Source: Journal of Chemical Information & Modeling; Feb2012, Vol. 52 Issue 2, p483-491, 9p

Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main protease.

Authors: Macchiagodena, Marina Pagliai, Marco Procacci, Piero

Source: Journal of Molecular Graphics & Modelling; Jan2022, Vol. 110, pN.PAG-N.PAG, 1p

Recovering the Crooks equation for dynamical systems in the isothermal-isobaric ensemble: A strategy based on the equations of motion.

Authors: Chelli, Riccardo Marsili, Simone Barducci, Alessandro et al.

Source: Journal of Chemical Physics. 1/28/2007, Vol. 126 Issue 4, p044502. 7p. 1 Chart.