Piero Procacci
Università degli Studi di Firenze
H-index: 42
Europe-Italy
Top articles of Piero Procacci
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
Identification of Potential Inhibitors of the SARS‐CoV‐2 NSP13 Helicase via Structure‐Based Ligand Design, Molecular Docking and Nonequilibrium Alchemical Simulations | ChemMedChem | Giorgio Di Paco Marina Macchiagodena Piero Procacci | 2024/3/8 |
Addressing Suboptimal Poses in Nonequilibrium Alchemical Calculations | The Journal of Physical Chemistry B | Maurice Karrenbrock Valerio Rizzi Piero Procacci Francesco Luigi Gervasio | 2024/2/7 |
Dealing with Induced Fit, Conformational Selection, and Secondary Poses in Molecular Dynamics Simulations for Reliable Free Energy Predictions | Journal of Chemical Theory and Computation | Piero Procacci | 2023/12/1 |
NE‐RDFE: A protocol and toolkit for computing relative dissociation free energies with GROMACS between dissimilar molecules using bidirectional nonequilibrium dual topology schemes | Journal of Computational Chemistry | Marina Macchiagodena Marco Pagliai Piero Procacci | 2023/5/5 |
SAMPL9 blind predictions for toluene/water partition coefficients using nonequilibrium alchemical approaches | The Journal of Chemical Physics | Piero Procacci Guido Guarnieri | 2023/3/28 |
A nonequilibrium alchemical method for drug-receptor absolute binding free energy calculations: the role of restraints | Maurice Karrenbrock Piero Procacci Francesco Luigi Gervasio | 2023/2/28 | |
A compound for the determination of the protein fkbp12 and a sensor unit comprising it | 2023/2/2 | ||
2-Butanol aqueous solutions: A combined molecular dynamics and small/wide-angle X-ray scattering study | The Journal of Physical Chemistry A | Marina Macchiagodena Gavino Bassu Irene Vettori Emiliano Fratini Piero Procacci | 2022/11/17 |
Does Hamiltonian replica exchange via lambda-hopping enhance the sampling in alchemical free energy calculations? | Molecules | Piero Procacci | 2022/7/11 |
Relative binding free energy between chemically distant compounds using a bidirectional nonequilibrium approach | Journal of Chemical Theory and Computation | Piero Procacci | 2022/6/1 |
SAMPL9 blind predictions using nonequilibrium alchemical approaches | The Journal of Chemical Physics | Piero Procacci Guido Guarnieri | 2022/4/28 |
Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main protease | Journal of Molecular Graphics and Modelling | Marina Macchiagodena Marco Pagliai Piero Procacci | 2022/1/1 |
Mycotoxins aptasensing: From molecular docking to electrochemical detection of deoxynivalenol | Bioelectrochemistry | Hasret Subak Giulia Selvolini Marina Macchiagodena Dilsat Ozkan-Ariksoysal Marco Pagliai | 2021/4/1 |
Virtual double-system single-box for absolute dissociation free energy calculations in GROMACS | Journal of Chemical Information and Modeling | Marina Macchiagodena Maurice Karrenbrock Marco Pagliai Piero Procacci | 2021/11/1 |
High Performance Computing on CRESCO Infrastructure research activities and results 2019 | Piero Procacci | 2021 | |
On the NS-DSSB unidirectional estimates in the SAMPL6 SAMPLing challenge | Journal of Computer-Aided Molecular Design | Piero Procacci Marina Macchiagodena | 2021/10 |
HPC-DRIVEN HIT-TO-LEAD PROCESS FOR SARS-COV-2 MAIN PROTEASE INHIBITION | Piero Procacci Marina Macchiagodena Marco Pagliai | 2021 | |
Binding free energy predictions in host-guest systems using Autodock4. A retrospective analysis on SAMPL6, SAMPL7 and SAMPL8 challenges | Journal of Computer-Aided Molecular Design | Lorenzo Casbarra Piero Procacci | 2021/6 |
Nonequilibrium Alchemical Simulations for the Development of Drugs Against Covid-19 | Marina Macchiagodena Maurice Karrenbrock Marco Pagliai Guido Guarnieri Francesco Iannone | 2021/5/19 | |
SAMPL7 blind predictions using nonequilibrium alchemical approaches | Journal of Computer-Aided Molecular Design | Piero Procacci Guido Guarnieri | 2021/1 |
Co-Authors
