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Piero Procacci
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2020 – today
- 2023
- [j16]Marina Macchiagodena
, Marco Pagliai
NE-RDFE: A protocol and toolkit for computing relative dissociation free energies with GROMACS between dissimilar molecules using bidirectional nonequilibrium dual topology schemes. J. Comput. Chem. 44(12): 1221-1230 (2023) - 2021
- [j15]Piero Procacci
SAMPL7 blind predictions using nonequilibrium alchemical approaches. J. Comput. Aided Mol. Des. 35(1): 37-47 (2021) - [j14]Lorenzo Casbarra
Binding free energy predictions in host-guest systems using Autodock4. A retrospective analysis on SAMPL6, SAMPL7 and SAMPL8 challenges. J. Comput. Aided Mol. Des. 35(6): 721-729 (2021) - [j13]Piero Procacci
On the NS-DSSB unidirectional estimates in the SAMPL6 SAMPLing challenge. J. Comput. Aided Mol. Des. 35(10): 1055-1065 (2021) - [j12]Marina Macchiagodena
Virtual Double-System Single-Box for Absolute Dissociation Free Energy Calculations in GROMACS. J. Chem. Inf. Model. 61(11): 5320-5326 (2021) - 2020
- [j11]Piero Procacci
SAMPL6 blind predictions of water-octanol partition coefficients using nonequilibrium alchemical approaches. J. Comput. Aided Mol. Des. 34(4): 371-384 (2020) - [j10]Piero Procacci:
A remark on the efficiency of the double-system/single-box nonequilibrium approach in the SAMPL6 SAMPLing challenge. J. Comput. Aided Mol. Des. 34(6): 635-639 (2020)
2010 – 2019
- 2019
- [j9]Marina Macchiagodena
Upgrading and Validation of the AMBER Force Field for Histidine and Cysteine Zinc(II)-Binding Residues in Sites with Four Protein Ligands. J. Chem. Inf. Model. 59(9): 3803-3816 (2019) - [c1]F. Iannone, Fiorenzo Ambrosino
CRESCO ENEA HPC clusters: a working example of a multifabric GPFS Spectrum Scale layout. HPCS 2019: 1051-1052 - 2018
- [j8]Piero Procacci
SAMPL6 host-guest blind predictions using a non equilibrium alchemical approach. J. Comput. Aided Mol. Des. 32(10): 965-982 (2018) - 2017
- [j7]Piero Procacci
PrimaDORAC: A Free Web Interface for the Assignment of Partial Charges, Chemical Topology, and Bonded Parameters in Organic or Drug Molecules. J. Chem. Inf. Model. 57(6): 1240-1245 (2017) - 2016
- [j6]Piero Procacci
Reformulating the entropic contribution in molecular docking scoring functions. J. Comput. Chem. 37(19): 1819-1827 (2016) - [j5]Piero Procacci
Hybrid MPI/OpenMP Implementation of the ORAC Molecular Dynamics Program for Generalized Ensemble and Fast Switching Alchemical Simulations. J. Chem. Inf. Model. 56(6): 1117-1121 (2016) - 2012
- [j4]Matteo Chioccioli, Simone Marsili
Insights into the Conformational Switching Mechanism of the Human Vascular Endothelial Growth Factor Receptor Type 2 Kinase Domain. J. Chem. Inf. Model. 52(2): 483-491 (2012) - 2010
- [j3]Simone Marsili
ORAC: A molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level. J. Comput. Chem. 31(5): 1106-1116 (2010)
2000 – 2009
- 2006
- [j2]Matteo Ceccarelli
Erratum - An ab initio force field for the cofactors of bacterial photosynthesis. J. Comput. Chem. 27(13): 1620 (2006) - 2003
- [j1]Matteo Ceccarelli
An ab initio force field for the cofactors of bacterial photosynthesis. J. Comput. Chem. 24(2): 129-142 (2003)
Coauthor Index
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