Search Results - "Procacci, Piero"

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

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

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

Subjects: Web-based user interfaces, Drug design, Molecular dynamics, Computational chemistry

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

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

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

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

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

Subjects: Drug design, Protein structure, Hydrogen atom, Bioinformatics software, Computational chemistry, Open source software, Tertiary structure

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

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.

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

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

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

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

SAMPL6 host-guest blind predictions using a non equilibrium alchemical approach.

Authors: Procacci, Piero Guarrasi, Massimiliano Guarnieri, Guido

Source: Journal of Computer-Aided Molecular Design; Oct2018, Vol. 32 Issue 10, p965-982, 18p

Stacking and T-shape competition in aromatic-aromatic amino acid interactions.

Authors: Chelli, Riccardo Gervasio, Francesco Luigi Procacci, Piero

Source: Journal of the American Chemical Society; May 29 2002, Vol. 124 Issue 21, p6133-6143, 11p

Is the T-Shaped Toluene Dimer a Stable Intermolecular Complex?

Authors: Gervasio, Francesco Luigi Chelli, Riccarado Procacci, Piero

Source: Journal of Physical Chemistry A; March 28 2002, Vol. 106 Issue 12, p2945-2948, 4p

Interaction between aromatic residues. Molecular dynamics and ab initio exploration of the potential energy surface of the tryptophan-histidine pair.

Authors: Gervasio, Francesco Luigi Procacci, Piero Cardini, Gianni

Source: Journal of Physical Chemistry B.; February 10 2000, Vol. 104 Issue 5, p1108-1114, 7p

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

A very fast molecular dynamics method to simulate biomolecular systems with realistic electrostatic interactions.

Authors: Procacci, Piero Darden, Tom Marchi, Massimo

Source: Journal of Physical Chemistry; June 13 1996, Vol. 100, p10464-10468, 5p

The far-infrared spectrum of crystalline C60.

Authors: Bini, Roberto Procacci, Piero Salvi, Pier Remigio

Source: Journal of Physical Chemistry; October 14 1993, Vol. 97, p10580-10584, 5p

SAMPL9 blind predictions using nonequilibrium alchemical approaches.

Authors: Procacci, Piero Guarnieri, Guido

Source: Journal of Chemical Physics. 4/28/2022, Vol. 156 Issue 16, p1-11. 11p.