PROCACCI, PIERO
 Distribuzione geografica
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Continente #
NA - Nord America 9.295
EU - Europa 5.960
AS - Asia 1.134
AF - Africa 31
SA - Sud America 9
Continente sconosciuto - Info sul continente non disponibili 5
Totale 16.434
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Nazione #
US - Stati Uniti d'America 9.276
PL - Polonia 1.958
RU - Federazione Russa 1.570
IT - Italia 643
SE - Svezia 580
IE - Irlanda 550
SG - Singapore 332
HK - Hong Kong 320
CN - Cina 222
DE - Germania 138
FI - Finlandia 120
UA - Ucraina 120
GB - Regno Unito 98
IN - India 78
TR - Turchia 70
CH - Svizzera 55
VN - Vietnam 49
AT - Austria 44
JO - Giordania 24
BE - Belgio 23
FR - Francia 20
CA - Canada 19
CI - Costa d'Avorio 18
ES - Italia 16
JP - Giappone 16
SC - Seychelles 13
PT - Portogallo 10
NL - Olanda 9
IR - Iran 7
KR - Corea 7
BR - Brasile 5
CL - Cile 4
EU - Europa 4
PH - Filippine 3
A1 - Anonimo 1
AE - Emirati Arabi Uniti 1
EE - Estonia 1
GR - Grecia 1
HU - Ungheria 1
ID - Indonesia 1
KZ - Kazakistan 1
MD - Moldavia 1
NO - Norvegia 1
PK - Pakistan 1
RO - Romania 1
TJ - Tagikistan 1
TW - Taiwan 1
Totale 16.434
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Città #
Warsaw 1.954
Fairfield 1.495
Santa Clara 1.262
Woodbridge 702
Ashburn 665
Seattle 619
Cambridge 589
Dublin 522
Houston 517
Chandler 501
Wilmington 459
Ann Arbor 265
Singapore 259
Jacksonville 244
Lawrence 204
Hong Kong 188
Florence 182
Altamura 178
Princeton 160
Medford 116
Boardman 95
Beijing 74
Moscow 74
Izmir 70
Mumbai 66
San Diego 64
Boston 61
Bern 52
Vienna 44
Dong Ket 42
Shanghai 42
Menlo Park 32
Buffalo 28
Rome 26
Milan 24
Brussels 23
Andover 21
Kent 21
Norwalk 21
Falls Church 20
Abidjan 18
Hillsboro 16
Barcelona 15
Toronto 15
New York 14
Bologna 13
Los Angeles 12
Xian 12
Nanjing 11
London 10
Munich 10
Phoenix 10
Rufina 10
Helsinki 8
West Jordan 8
Yubileyny 8
Campi Bisenzio 7
Pune 7
Tappahannock 7
Laurel 6
Osaka 6
Perugia 6
Seoul 6
Poplar 5
Portland 5
Redmond 5
Andria 4
Auburn Hills 4
Bremen 4
Cagliari 4
Concepcion 4
Frankfurt Am Main 4
Göttingen 4
Hangzhou 4
Kilburn 4
Mississippi State 4
Naples 4
Romola 4
San Giuliano Terme 4
Scuola 4
Shenzhen 4
Tokyo 4
Verona 4
Wuhan 4
Bonn 3
Calenzano 3
Chicago 3
Guangzhou 3
Livorno 3
Pisa 3
Redwood City 3
Rui'an 3
Saint Petersburg 3
San Mateo 3
Vicchio 3
Zola Predosa 3
Aci Catena 2
Arezzo 2
Berkeley 2
Cagayan de Oro 2
Totale 12.347
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Nome #
Conformational structure of the MOG-derived peptide 101-108 in solution 241
Statistical Mechanics of Ligand-Receptor Noncovalent Association, Revisited: Binding Site and Standard State Volumes in Modern Alchemical Theories 236
I. Dissociation free energies of drug-receptor systems: Via non-equilibrium alchemical simulations: A theoretical framework 223
Implementations of nonequilibrium methods for free energy calculations: forthcoming developments of the ORAC molecular dynamics simulation code 212
Statistical thermodynamic basis in drug-receptor interactions: double annihilation and double decoupling alchemical theories, revisited 209
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 208
Orac 5 User Manual, Release 5.3: A Molecular Dynamics Program to Simulate Complex Molecular System at the atomistic level 199
Comment on “Efficient stress relaxation in molecular dynamics simulations of semiflexible n-alkanes” [Phys. Rev. E. 58, 6766 (1998)] 197
Calculation of optical spectra in liquid methanol using molecular dynamics and the chemical potential equalization method 190
Boosting conformational sampling in lipid bilayer simulations using hamiltonian replica exchange 185
IBM DSD Report: Part B: Triplet Correlations in NCC water 182
Blocking the FKBP12 induced dendrimeric burst in aberrant aggregation of α-synuclein by using the ElteN378 synthetic inhibitor 180
Comment on ``Statistical efficiency of methods for computing free energy of hydration''[ J. Chem. Phys. 149, 144111 (2018)] 175
IBM DSD Report: Structure and Dynamics of Water in the Crystal of Myoglobin 174
SAMPL6 host-guest blind predictions using a non equilibrium alchemical approach 172
Efficient Nonequilibrium Method for Binding Free Energy Calculations in Molecular Dynamics Simulations 169
Lipid tempering simulation of model biological membranes on parallel platforms 165
Behavior of polarizable models in presence of strong electric fields. I. Origin of nonlinear effects in water point-charge systems 158
Electrical response in chemical potential equalization schemes 153
Solvation free energies via alchemical simulations: let's get honest about sampling, once more 150
Conformational distribution of gas-phase glycerol 150
Imidazole in Aqueous Solution: Hydrogen Bond Interactions and Structural Reorganization with Concentration 149
Towards a polarizable force field for molecular liquids 143
Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Theoretical Framework 143
Anharmonic lattice dynamics and computer simulation for simple model systems 142
Simulated structure, dynamics and vibrational spectra of liquid benzene 141
Molecular dynamics of glass-forming liquids: Structure and dynamics of liquid metatoluidine 140
Comment to “Calculation of the Dipole Moment for Polypeptides Using the Generalized Born-Electronegativity Equalization Method: Results in Vacuum and Continuum-Dielectric Solvent” 140
Hummer and Szabo-like potential of mean force estimator for bidirectional nonequilibrium pulling experiments/simulations 140
Thermodynamics of stacking interactions in proteins 134
Comment on “From Subtle to Substantial: Role of Metal Ions on π−π Interactions” 134
Numerical verification of the generalized Crooks nonequilibrium work theorem for non-Hamiltonian molecular dynamics simulations 133
Density functional calculation of structural and vibrational properties of glycerol 132
Comment on "Classical polarizable force fields parametrized from ab initio calculations" [J. Chem. Phys. 117, 1416 (2002)] 132
Crooks equation for steered molecular dynamics using a Nosé-Hoover thermostat 132
A transferable polarizable electrostatic force field for molecular mechanics based on the chemical potential equalization principle 131
Dynamical and structural correlation in supercooled liquids: a molecular dynamics investigation of m-toluidine 130
Metadynamics simulation of prion protein: β-structure stability and the early stages of misfolding 130
Characterization of MCL1 inhibition via Fast Switching Double annihilation technology on the CRESCO3 cluster 128
Problems in molecular dynamics of condensed phases 127
Insights into the Conformational Switching Mechanism of the Human Vascular Endothelial Growth Factor Receptor Type 2 Kinase Domain 126
Comparing polarizable force fields to ab initio calculations reveals nonclassical effects in condensed phases 125
Energetic fitness of histidine protonation states in PDB structures 125
Is the T-shaped toluene dimer a stable intermolecular complex? 124
Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Illustrative Calculations and Numerical Validation 123
A vibrational potential function for molecular dynamics simulation of buckminsterfullerene 123
Interaction between aromatic residues. Molecular dynamics and ab initio exploration of the potential energy surface of the tryptophan-histidine pair 121
Recovering the Crooks equation for dynamical systems in the isothermal-isobaric ensemble: A strategy based on the equations of motion 121
Upgrading and Validation of the AMBER Force Field for Histidine and Cysteine Zinc(II)-Binding Residues in Sites with Four Protein Ligands 121
Energy-Driven Undocking (EDU-HREM) in Solute Tempering Replica Exchange Simulations 121
Energy dissipation asymmetry in the non equilibrium folding/unfolding of the single molecule alanine decapeptide 120
Erratum: “Calculation of optical spectra in liquid methanol using molecular dynamics and the chemical potential equalization method” [J. Chem. Phys. 111, 4218 (1999)] 120
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 120
Media effects in modulating the conformational equilibrium of a model compound for tumor necrosis factor converting enzyme inhibition 120
Correspondence between light-absorption spectrum and nonequilibrium work distribution as a mean to access free energy differences between electronic states 119
Fast switching alchemical simulations: a non equilibrium approach for drug discovery projects on parallel platforms 118
Thia-bridged triarylamine heterohelicene radical cations as redox-driven molecular switches 118
Glycerol condensed phases Part I. A molecular dynamics study 117
Key role of the polarization anisotropy of water in modeling classical polarizable force fields 116
Identification of potential binders of the main protease 3CLpro of the COVID-19 via structure-based ligand design and molecular modeling 115
Self-healing umbrella sampling: a non-equilibrium approach for quantitative free energy calculations 114
A general algorithm for computing Voronoi volumes: Application to the hydrated crystal of myoglobin 114
A Very Fast Molecular Dynamics Method To Simulate Biomolecular Systems with Realistic Electrostatic Interactions 114
Polarization response of water and methanol investigated by a polarizable force field and density functional theory calculations: Implications for charge transfer 113
Calculation of the potential of mean force from nonequilibrium measurements via maximum likelihood estimators 112
Anharmonic calculation of bandwidths and frequency shifts in crystalline CO2 112
New Perspective on How and Why Immunophilin FK506-Related Ligands Work 112
Conformational Landscape of N-Glycosylated Peptides Detecting Autoantibodies in Multiple Sclerosis, Revealed by Hamiltonian Replica Exchange 112
Regioselective Electrophilic Access to Naphtho[1,2-b:8,7-b′]- and -[1,2-b:5,6-b′]dithiophenes 112
Stacking and T-shape competition in aromatic−aromatic amino acid interactions 111
A potential of mean force estimator based on nonequilibrium work exponential averages 110
Multiple time scale methods for constant pressure molecular dynamics simulations of molecular systems 110
The Precise Chemical−Physical Nature of the Pharmacore in FK506 Binding Protein Inhibition: ElteX, a New Class of Nanomolar FKBP12 Ligands 109
PrimadORAC: a free web interface for the assignment of partial charges, chemical topology and bonded parameters in organic or drug molecules 108
Chiral/ring closed vs. achiral/open chain triazine-based organogelators: induction and amplification of supramolecular chirality in organic gels 105
Nonequilibrium Alchemical Simulations for the Development of Drugs Against Covid-19 105
HPC-DRIVEN HIT-TO-LEAD PROCESS FOR SARS-COV-2 MAIN PROTEASE INHIBITION 105
Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main protease 105
Free Energy Reconstruction in Bidirectional Force Spectroscopy Experiments: The Effect of the Device Stiffness 104
ORAC: A Molecular Dynamics Program to Simulate Complex Molecular Systems with Realistic Electrostatic Interactions 103
Unbiased free energy estimates in fast nonequilibrium transformations using Gaussian mixtures 103
Multiple Bennett acceptance ratio made easy for replica exchange simulations 103
Upgraded AMBER Force Field for Zinc-Binding Residues and Ligands for Predicting Structural Properties and Binding Affinities in Zinc-Proteins 102
Vibrational frequencies of C70 101
Vibrational density of states and homogeneous linewidth in molecular crystals: Many-phonon processes in nitrogen 101
Glycerol condensed phases part II. A molecular dynamics study of the conformational structure and hydrogen bonding 100
Polar phonons in SO2 single crystal 100
Alchemical determination of drug-receptor binding free energy: where we stand and where we could move to 100
Correction to "Free Energy Reconstruction in Bidirectional Force Spectroscopy Experiments: The Effect of the Device Stiffness" 98
Molecular dynamics and anharmonic effects in the phonon spectra of solid carbon dioxide 96
CRESCO ENEA HPC clusters: a working example of a multifabric GPFS Spectrum Scale layout 96
Virtual Double-System Single-Box for Absolute Dissociation Free Energy Calculations in GROMACS 96
Taming the Ewald sum in molecular dynamics simulations of solvated proteins via a multiple time step algorithm 95
Hybrid MPI/OpenMP Implementation of the ORAC Molecular Dynamics Program for Generalized Ensemble and Fast Switching Alchemical Simulations 95
Vibrational relaxation in crystal SO2 94
ORAC: A molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level 94
Coordinates scaling and multiple time step algorithms for simulation of solvated proteins in the NPT ensemble 94
Evidence of a Low-High Density Turning Point in Liquid Water at Ordinary Temperature under Pressure: A Molecular Dynamics Study 93
Conformational structure of the MOG-derived peptide 101–108 in solution 92
Accuracy, precision, and efficiency of nonequilibrium alchemical methods for computing free energies of solvation. I. Bidirectional approaches 92
Totale 13.057
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Categoria #
all - tutte 45.049
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 45.049
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2019/20202.434 0 0 0 0 393 397 373 424 357 189 235 66
2020/20212.190 182 199 195 208 111 202 133 153 181 281 128 217
2021/20221.129 65 113 112 86 34 51 57 80 49 67 160 255
2022/20232.520 262 503 82 180 200 473 293 135 210 14 85 83
2023/2024900 40 107 155 40 32 81 55 236 20 58 43 33
2024/20253.717 212 667 390 886 1.562 0 0 0 0 0 0 0
Totale 16.680