PROCACCI, PIERO
 Distribuzione geografica
Continente #
NA - Nord America 2.413
EU - Europa 1.745
AS - Asia 956
SA - Sud America 72
AF - Africa 58
OC - Oceania 32
Continente sconosciuto - Info sul continente non disponibili 4
Totale 5.280
Nazione #
US - Stati Uniti d'America 2.299
IT - Italia 575
CN - Cina 280
GB - Regno Unito 167
JP - Giappone 165
DE - Germania 163
FR - Francia 137
IN - India 118
IE - Irlanda 99
CZ - Repubblica Ceca 84
CA - Canada 82
VN - Vietnam 82
ES - Italia 61
SE - Svezia 60
RU - Federazione Russa 59
SG - Singapore 59
NL - Olanda 52
PL - Polonia 52
HK - Hong Kong 50
KR - Corea 48
BR - Brasile 33
UA - Ucraina 32
AU - Australia 31
CH - Svizzera 31
TW - Taiwan 31
ZA - Sudafrica 30
MX - Messico 29
RO - Romania 26
TR - Turchia 26
IR - Iran 25
FI - Finlandia 24
DK - Danimarca 21
AT - Austria 19
TH - Thailandia 19
CL - Cile 17
PT - Portogallo 16
BE - Belgio 15
GR - Grecia 14
LT - Lituania 12
AR - Argentina 9
CO - Colombia 9
ID - Indonesia 9
MA - Marocco 9
AE - Emirati Arabi Uniti 8
DZ - Algeria 7
JO - Giordania 7
IL - Israele 6
HU - Ungheria 5
MY - Malesia 5
SK - Slovacchia (Repubblica Slovacca) 5
EG - Egitto 4
EU - Europa 4
NO - Norvegia 4
PK - Pakistan 4
HR - Croazia 3
IQ - Iraq 3
MO - Macao, regione amministrativa speciale della Cina 3
PE - Perù 3
RS - Serbia 3
SA - Arabia Saudita 3
SI - Slovenia 3
BG - Bulgaria 2
CM - Camerun 2
CU - Cuba 2
NG - Nigeria 2
OM - Oman 2
TN - Tunisia 2
AL - Albania 1
BD - Bangladesh 1
CI - Costa d'Avorio 1
EC - Ecuador 1
LK - Sri Lanka 1
NZ - Nuova Zelanda 1
PA - Panama 1
SY - Repubblica araba siriana 1
ZM - Zambia 1
Totale 5.280
Città #
Houston 261
Fairfield 189
Ashburn 150
Santa Cruz 144
Ann Arbor 142
Florence 139
Seattle 111
Dublin 95
Buffalo 86
Woodbridge 81
Cambridge 74
Wilmington 69
Beijing 56
Dong Ket 52
Rome 47
Warsaw 42
Milan 41
Shanghai 41
Singapore 41
Tokyo 40
San Diego 35
Chicago 34
Bengaluru 31
Mountain View 29
Ottawa 29
Los Angeles 27
Hangzhou 25
Hanoi 21
Toronto 21
Guangzhou 20
Anguillara Sabazia 19
London 18
Wuhan 18
Columbus 17
Paris 17
Moscow 16
Phoenix 16
Seoul 16
University Park 16
Las Vegas 15
Taipei 15
Central 13
Council Bluffs 13
Helsinki 13
Barcelona 12
Chennai 12
Muizenberg 12
Prague 12
Atlanta 11
Clearwater 11
Mumbai 11
Stockholm 11
Amsterdam 10
Central District 10
Dallas 10
Henderson 10
Irvine 10
Nanjing 10
Osaka 10
Parma 10
Tianjin 10
Cedar Knolls 9
Frederiksberg 9
Genova 9
Kish 9
Lake Forest 9
Provo 9
San Francisco 9
San Mateo 9
Strasbourg 9
Turin 9
Berlin 8
Boardman 8
Boston 8
Frankfurt am Main 8
Gothenburg 8
Knoxville 8
Madrid 8
New York 8
Sydney 8
Athens 7
Ben Guerir 7
Changsha 7
Gurgaon 7
Hefei 7
Lappeenranta 7
Padova 7
Pistoia 7
São Paulo 7
Buenos Aires 6
Concepcion 6
Dearborn 6
Etobicoke 6
Fuzhou 6
Grenoble 6
Göttingen 6
Hong Kong 6
Lancaster 6
Milpitas 6
Nuremberg 6
Totale 2.868
Nome #
Assessment of GAFF2 and OPLS-AA general force fields in combination with the water models TIP3P, SPCE and OPC3 for the solvation free energy of drug-like organic molecules, file e398c37e-4afa-179a-e053-3705fe0a4cff 830
CRESCO ENEA HPC clusters: a working example of a multifabric GPFS Spectrum Scale layout, file e398c37f-d8ed-179a-e053-3705fe0a4cff 488
Imidazole in Aqueous Solution: Hydrogen Bond Interactions and Structural Reorganization with Concentration, file e398c37e-087b-179a-e053-3705fe0a4cff 470
Solvation free energies via alchemical simulations: let's get honest about sampling, once more, file e398c37e-1069-179a-e053-3705fe0a4cff 395
SAMPL6 host-guest blind predictions using a non equilibrium alchemical approach, file e398c37d-77a1-179a-e053-3705fe0a4cff 294
Statistical Mechanics of Ligand-Receptor Noncovalent Association, Revisited: Binding Site and Standard State Volumes in Modern Alchemical Theories, file e398c37b-e746-179a-e053-3705fe0a4cff 221
Assessment of GAFF2 and OPLS-AA general force fields in combination with the water models TIP3P, SPCE and OPC3 for the solvation free energy of drug-like organic molecules, file e398c37e-2f11-179a-e053-3705fe0a4cff 206
Lipid tempering simulation of model biological membranes on parallel platforms, file e398c37d-3f05-179a-e053-3705fe0a4cff 190
I. Dissociation free energies of drug-receptor systems: Via non-equilibrium alchemical simulations: A theoretical framework, file e398c37a-6c8e-179a-e053-3705fe0a4cff 180
Methodological uncertainties in drug-receptor binding free energy predictions based on classical molecular dynamics, file e398c380-9a60-179a-e053-3705fe0a4cff 165
Conformational structure of the MOG-derived peptide 101-108 in solution, file e398c378-d740-179a-e053-3705fe0a4cff 157
SAMPL7 blind predictions using nonequilibrium alchemical approaches, file e398c380-6111-179a-e053-3705fe0a4cff 150
Virtual Double-System Single-Box for Absolute Dissociation Free Energy Calculations in GROMACS, file e398c381-a127-179a-e053-3705fe0a4cff 145
HPC-DRIVEN HIT-TO-LEAD PROCESS FOR SARS-COV-2 MAIN PROTEASE INHIBITION, file e398c381-5f5a-179a-e053-3705fe0a4cff 128
A remark on the efficiency of the double-system/single-box nonequilibrium approach in the SAMPL6 SAMPLing challenge, file e398c37f-ed28-179a-e053-3705fe0a4cff 120
Comment on ``Statistical efficiency of methods for computing free energy of hydration''[ J. Chem. Phys. 149, 144111 (2018)], file e398c37e-2321-179a-e053-3705fe0a4cff 114
Orac 5 User Manual, Release 5.3: A Molecular Dynamics Program to Simulate Complex Molecular System at the atomistic level, file e398c378-e22f-179a-e053-3705fe0a4cff 104
Blocking the FKBP12 induced dendrimeric burst in aberrant aggregation of α-synuclein by using the ElteN378 synthetic inhibitor, file e398c37e-d136-179a-e053-3705fe0a4cff 100
Virtual Double-System Single-Box for Absolute Dissociation Free Energy Calculations in GROMACS, file e398c381-c6fd-179a-e053-3705fe0a4cff 96
Boosting conformational sampling in lipid bilayer simulations using hamiltonian replica exchange, file e398c378-eeb7-179a-e053-3705fe0a4cff 94
Statistical thermodynamic basis in drug-receptor interactions: double annihilation and double decoupling alchemical theories, revisited, file e398c37a-7876-179a-e053-3705fe0a4cff 90
Comment on “Efficient stress relaxation in molecular dynamics simulations of semiflexible n-alkanes” [Phys. Rev. E. 58, 6766 (1998)], file e398c379-7afa-179a-e053-3705fe0a4cff 81
2-Butanol Aqueous Solutions: A Combined Molecular Dynamics and Small/Wide-Angle X-ray Scattering Study, file ec32d1a1-9c61-4394-b769-1c7a5f53d0c1 71
Fast switching alchemical simulations: a non equilibrium approach for drug discovery projects on parallel platforms, file e398c37d-933b-179a-e053-3705fe0a4cff 62
Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main protease, file e398c381-6b8e-179a-e053-3705fe0a4cff 55
Binding free energy predictions in host-guest systems using Autodock4. A retrospective analysis on SAMPL6, SAMPL7 and SAMPL8 challenges, file e398c381-7486-179a-e053-3705fe0a4cff 50
Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main protease, file e398c381-5a67-179a-e053-3705fe0a4cff 42
Implementations of nonequilibrium methods for free energy calculations: forthcoming developments of the ORAC molecular dynamics simulation code, file e398c379-46c0-179a-e053-3705fe0a4cff 32
On the NS-DSSB unidirectional estimates in the SAMPL6 SAMPLing challenge, file e398c381-6b8b-179a-e053-3705fe0a4cff 32
Blocking the FKBP12 induced dendrimeric burst in aberrant aggregation of α-synuclein by using the ElteN378 synthetic inhibitor, file e398c37e-d137-179a-e053-3705fe0a4cff 30
IBM DSD Report: Part B: Triplet Correlations in NCC water, file e398c378-d113-179a-e053-3705fe0a4cff 21
Characterization of MCL1 inhibition via Fast Switching Double annihilation technology on the CRESCO3 cluster, file e398c37d-9336-179a-e053-3705fe0a4cff 19
Identification of Potential inhibitors of the SARS-CoV-2 NSP13 Helicase via Structure-Based Ligand   Design, Molecular Docking and Nonequilibrium Alchemical Simulations, file f88d6495-f1a9-46a6-94b6-cea9aca87b67 19
On the NS-DSSB unidirectional estimates in the SAMPL6 SAMPLing challenge, file e398c381-6b8c-179a-e053-3705fe0a4cff 17
SAMPL9 blind predictions using nonequilibrium alchemical approaches, file e398c382-062a-179a-e053-3705fe0a4cff 17
Relative Binding Free Energy between Chemically Distant Compounds Using a Bidirectional Nonequilibrium Approach, file 3bf27ad2-7691-4449-bd7d-28fe93a13624 16
Relative Binding Free Energy between Chemically Distant Compounds Using a Bidirectional Nonequilibrium Approach, file 3913c60f-5cf0-4ad8-b3f4-399d614932ae 12
SAMPL9 blind predictions for toluene/water partition coefficients using nonequilibrium alchemical approaches, file 90e2fe7f-0c78-4512-a194-df88a9b8c476 12
Thia-bridged triarylamine heterohelicene radical cations as redox-driven molecular switches, file e398c379-840f-179a-e053-3705fe0a4cff 11
High Performance Computing on CRESCO Infrastructure research activities and results 2019, file e398c381-7808-179a-e053-3705fe0a4cff 10
Blind Predictions for the SAMPL9 Host-Guest Challenge, file 29d89e44-8081-465c-8829-aca36cb90f88 9
IBM DSD Report: Structure and Dynamics of Water in the Crystal of Myoglobin, file e398c378-d116-179a-e053-3705fe0a4cff 9
Binding free energy predictions in host-guest systems using Autodock4. A retrospective analysis on SAMPL6, SAMPL7 and SAMPL8 challenges, file e398c381-7807-179a-e053-3705fe0a4cff 9
SAMPL9 blind predictions using nonequilibrium alchemical approaches, file e398c382-0629-179a-e053-3705fe0a4cff 7
Identification of Potential inhibitors of the SARS-CoV-2 NSP13 Helicase via Structure-Based Ligand   Design, Molecular Docking and Nonequilibrium Alchemical Simulations, file 02dea350-695c-43e3-b696-57e79a03dbfa 6
Does Hamiltonian Replica Exchange via Lambda-Hopping Enhance the Sampling in Alchemical Free Energy Calculations?, file d1a4479e-8fe3-4f65-82b0-c0a0f7e659a2 5
Glycerol condensed phases part II. A molecular dynamics study of the conformational structure and hydrogen bonding, file e398c379-1aed-179a-e053-3705fe0a4cff 4
Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Illustrative Calculations and Numerical Validation, file e398c37c-a8bd-179a-e053-3705fe0a4cff 4
Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Theoretical Framework, file e398c37c-dbd1-179a-e053-3705fe0a4cff 4
Correspondence between light-absorption spectrum and nonequilibrium work distribution as a mean to access free energy differences between electronic states, file e398c37d-c1be-179a-e053-3705fe0a4cff 4
Addressing Suboptimal Poses in Nonequilibrium Alchemical Calculations, file 75003a2a-f194-4905-aa03-93429b28066e 3
Electrical response in chemical potential equalization schemes, file e398c379-224f-179a-e053-3705fe0a4cff 3
Glycerol condensed phases Part I. A molecular dynamics study, file e398c379-2369-179a-e053-3705fe0a4cff 3
II. Dissociation free energies in drug–receptor systems via nonequilibrium alchemical simulations: application to the FK506-related immunophilin ligands, file e398c37b-25cf-179a-e053-3705fe0a4cff 3
Virtual Double-System Single-Box: A Nonequilibrium Alchemical Technique for Absolute Binding Free Energy Calculations: Application to Ligands of the SARS-CoV-2 Main Protease, file e398c380-12c6-179a-e053-3705fe0a4cff 3
Is the T-shaped toluene dimer a stable intermolecular complex?, file e398c379-1a4a-179a-e053-3705fe0a4cff 2
A potential of mean force estimator based on nonequilibrium work exponential averages, file e398c379-20d9-179a-e053-3705fe0a4cff 2
SAMPL9 blind predictions for toluene/water partition coefficients using nonequilibrium alchemical approaches, file e4dc41e4-dccd-4176-bb56-4911531f05fc 2
Conformational distribution of gas-phase glycerol, file e398c378-98bf-179a-e053-3705fe0a4cff 1
Density functional calculation of structural and vibrational properties of glycerol, file e398c378-a472-179a-e053-3705fe0a4cff 1
Misfolding pathways of the prion protein probed by molecular dynamics simulations, file e398c378-a474-179a-e053-3705fe0a4cff 1
ORAC: A molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level, file e398c378-a4df-179a-e053-3705fe0a4cff 1
IBM DSD Report: Ewald Procedure in Molecular Dynamics Simulations of Pure Liquids and Solutions, file e398c378-d117-179a-e053-3705fe0a4cff 1
Chiral/ring closed vs. achiral/open chain triazine-based organogelators: induction and amplification of supramolecular chirality in organic gels, file e398c378-f658-179a-e053-3705fe0a4cff 1
Unbiased free energy estimates in fast nonequilibrium transformations using Gaussian mixtures, file e398c379-02aa-179a-e053-3705fe0a4cff 1
Towards a polarizable force field for molecular liquids, file e398c379-1a00-179a-e053-3705fe0a4cff 1
The nature of intermolecular interactions between aromatic amino acid residues, file e398c379-1a49-179a-e053-3705fe0a4cff 1
Polarization response of water and methanol investigated by a polarizable force field and density functional theory calculations: Implications for charge transfer, file e398c379-1a4c-179a-e053-3705fe0a4cff 1
Dynamical and structural correlation in supercooled liquids: a molecular dynamics investigation of m-toluidine, file e398c379-1a66-179a-e053-3705fe0a4cff 1
Calculation of the potential of mean force from nonequilibrium measurements via maximum likelihood estimators, file e398c379-1b27-179a-e053-3705fe0a4cff 1
Hummer and Szabo-like potential of mean force estimator for bidirectional nonequilibrium pulling experiments/simulations, file e398c379-1c4b-179a-e053-3705fe0a4cff 1
Simulated structure, dynamics and vibrational spectra of liquid benzene, file e398c379-1d5a-179a-e053-3705fe0a4cff 1
Comment on “From Subtle to Substantial: Role of Metal Ions on π−π Interactions”, file e398c379-1e49-179a-e053-3705fe0a4cff 1
Stacking and T-shape competition in aromatic−aromatic amino acid interactions, file e398c379-20cf-179a-e053-3705fe0a4cff 1
Thermodynamics of stacking interactions in proteins, file e398c379-216a-179a-e053-3705fe0a4cff 1
Crooks equation for steered molecular dynamics using a Nosé-Hoover thermostat, file e398c379-21ac-179a-e053-3705fe0a4cff 1
Energetic fitness of histidine protonation states in PDB structures, file e398c379-21d7-179a-e053-3705fe0a4cff 1
Problems in molecular dynamics of condensed phases, file e398c379-21d9-179a-e053-3705fe0a4cff 1
Key role of the polarization anisotropy of water in modeling classical polarizable force fields, file e398c379-21da-179a-e053-3705fe0a4cff 1
Comparing polarizable force fields to ab initio calculations reveals nonclassical effects in condensed phases, file e398c379-2254-179a-e053-3705fe0a4cff 1
A transferable polarizable electrostatic force field for molecular mechanics based on the chemical potential equalization principle, file e398c379-2334-179a-e053-3705fe0a4cff 1
Comment on "Classical polarizable force fields parametrized from ab initio calculations" [J. Chem. Phys. 117, 1416 (2002)], file e398c379-2336-179a-e053-3705fe0a4cff 1
Comment to “Calculation of the Dipole Moment for Polypeptides Using the Generalized Born-Electronegativity Equalization Method: Results in Vacuum and Continuum-Dielectric Solvent”, file e398c379-241e-179a-e053-3705fe0a4cff 1
Inter-residue and solvent-residue interactions in proteins: A statistical study on experimental structures, file e398c379-241f-179a-e053-3705fe0a4cff 1
Numerical verification of the generalized Crooks nonequilibrium work theorem for non-Hamiltonian molecular dynamics simulations, file e398c379-2464-179a-e053-3705fe0a4cff 1
Generalization of the Jarzynski and Crooks nonequilibrium work theorems in molecular dynamics simulations, file e398c379-2493-179a-e053-3705fe0a4cff 1
Molecular dynamics of glass-forming liquids: Structure and dynamics of liquid metatoluidine, file e398c379-24d0-179a-e053-3705fe0a4cff 1
Erratum: “Calculation of optical spectra in liquid methanol using molecular dynamics and the chemical potential equalization method” [J. Chem. Phys. 111, 4218 (1999)], file e398c379-2549-179a-e053-3705fe0a4cff 1
Dynamics and structure of liquid and supercooled liquid m-toluidine investigated by molecular dynamics simulations, file e398c379-254b-179a-e053-3705fe0a4cff 1
Calculation of optical spectra in liquid methanol using molecular dynamics and the chemical potential equalization method, file e398c379-25fd-179a-e053-3705fe0a4cff 1
Recovering the Crooks equation for dynamical systems in the isothermal-isobaric ensemble: A strategy based on the equations of motion, file e398c379-26af-179a-e053-3705fe0a4cff 1
Behavior of polarizable models in presence of strong electric fields. I. Origin of nonlinear effects in water point-charge systems, file e398c379-279d-179a-e053-3705fe0a4cff 1
Self-healing umbrella sampling: a non-equilibrium approach for quantitative free energy calculations, file e398c379-27d6-179a-e053-3705fe0a4cff 1
Determination of the potential of mean force of aromatic amino acid complexes in various solvents using molecular dynamics simulations: The case of the tryptophan-histidine pair, file e398c379-2858-179a-e053-3705fe0a4cff 1
Nonequilibrium Alchemical Simulations for the Development of Drugs Against Covid-19, file e398c381-7805-179a-e053-3705fe0a4cff 1
Totale 5.465
Categoria #
all - tutte 9.402
article - articoli 0
book - libri 0
conference - conferenze 0
curatela - curatele 0
other - altro 0
patent - brevetti 0
selected - selezionate 0
volume - volumi 0
Totale 9.402


Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2018/201952 0 0 0 0 0 0 0 0 0 0 0 52
2019/2020620 42 41 26 47 66 84 51 63 54 66 45 35
2020/2021973 57 54 70 84 80 76 71 68 88 98 104 123
2021/20221.580 122 84 121 285 221 87 117 71 91 87 196 98
2022/20231.058 51 87 161 158 73 112 117 63 54 70 61 51
2023/2024786 55 53 81 59 73 68 95 84 37 67 72 42
Totale 5.465