PROCACCI, PIERO
 Distribuzione geografica
Continente #
NA - Nord America 7.662
EU - Europa 4.352
AS - Asia 659
AF - Africa 13
SA - Sud America 7
Continente sconosciuto - Info sul continente non disponibili 5
Totale 12.698
Nazione #
US - Stati Uniti d'America 7.644
PL - Polonia 1.958
IT - Italia 588
SE - Svezia 580
IE - Irlanda 550
HK - Hong Kong 314
CN - Cina 148
DE - Germania 129
UA - Ucraina 118
FI - Finlandia 113
GB - Regno Unito 93
TR - Turchia 70
CH - Svizzera 54
RU - Federazione Russa 53
VN - Vietnam 49
AT - Austria 44
JO - Giordania 24
BE - Belgio 23
CA - Canada 18
ES - Italia 16
SC - Seychelles 13
FR - Francia 12
IN - India 12
JP - Giappone 12
SG - Singapore 12
PT - Portogallo 10
KR - Corea 7
NL - Olanda 5
CL - Cile 4
EU - Europa 4
IR - Iran 4
BR - Brasile 3
PH - Filippine 3
A1 - Anonimo 1
EE - Estonia 1
GR - Grecia 1
HU - Ungheria 1
ID - Indonesia 1
KZ - Kazakistan 1
MD - Moldavia 1
NO - Norvegia 1
RO - Romania 1
TJ - Tagikistan 1
TW - Taiwan 1
Totale 12.698
Città #
Warsaw 1.954
Fairfield 1.495
Woodbridge 702
Ashburn 661
Seattle 619
Cambridge 589
Dublin 522
Houston 517
Chandler 501
Wilmington 459
Ann Arbor 265
Jacksonville 244
Lawrence 204
Hong Kong 186
Altamura 178
Florence 177
Princeton 160
Medford 116
Boardman 95
Izmir 70
Beijing 69
San Diego 64
Boston 61
Bern 52
Moscow 44
Vienna 44
Dong Ket 42
Menlo Park 32
Shanghai 31
Buffalo 28
Brussels 23
Milan 23
Andover 21
Kent 21
Norwalk 21
Falls Church 20
Rome 18
Hillsboro 16
Barcelona 15
New York 14
Toronto 14
Bologna 12
Xian 12
Nanjing 11
Phoenix 10
Rufina 10
London 9
Los Angeles 8
West Jordan 8
Campi Bisenzio 7
Pune 7
Singapore 7
Tappahannock 7
Laurel 6
Osaka 6
Seoul 6
Poplar 5
Portland 5
Redmond 5
Auburn Hills 4
Bremen 4
Concepcion 4
Frankfurt Am Main 4
Göttingen 4
Hangzhou 4
Kilburn 4
Mississippi State 4
San Giuliano Terme 4
Scuola 4
Verona 4
Bonn 3
Calenzano 3
Chicago 3
Helsinki 3
Redwood City 3
Saint Petersburg 3
San Mateo 3
Shenzhen 3
Tokyo 3
Aci Catena 2
Arezzo 2
Berkeley 2
Cagayan de Oro 2
Carrara 2
Central 2
Chengdu 2
Empoli 2
Guangzhou 2
Kish 2
Leawood 2
Leipzig 2
Livorno 2
Londa 2
L’Aquila 2
Munich 2
Naaldwijk 2
Nagold 2
Naples 2
Novara 2
Olbia 2
Totale 10.641
Nome #
Conformational structure of the MOG-derived peptide 101-108 in solution 213
Statistical Mechanics of Ligand-Receptor Noncovalent Association, Revisited: Binding Site and Standard State Volumes in Modern Alchemical Theories 210
I. Dissociation free energies of drug-receptor systems: Via non-equilibrium alchemical simulations: A theoretical framework 204
Statistical thermodynamic basis in drug-receptor interactions: double annihilation and double decoupling alchemical theories, revisited 189
Implementations of nonequilibrium methods for free energy calculations: forthcoming developments of the ORAC molecular dynamics simulation code 180
Comment on “Efficient stress relaxation in molecular dynamics simulations of semiflexible n-alkanes” [Phys. Rev. E. 58, 6766 (1998)] 180
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 178
Orac 5 User Manual, Release 5.3: A Molecular Dynamics Program to Simulate Complex Molecular System at the atomistic level 175
Boosting conformational sampling in lipid bilayer simulations using hamiltonian replica exchange 166
Calculation of optical spectra in liquid methanol using molecular dynamics and the chemical potential equalization method 162
IBM DSD Report: Part B: Triplet Correlations in NCC water 160
Comment on ``Statistical efficiency of methods for computing free energy of hydration''[ J. Chem. Phys. 149, 144111 (2018)] 156
IBM DSD Report: Structure and Dynamics of Water in the Crystal of Myoglobin 155
SAMPL6 host-guest blind predictions using a non equilibrium alchemical approach 155
Lipid tempering simulation of model biological membranes on parallel platforms 146
Blocking the FKBP12 induced dendrimeric burst in aberrant aggregation of α-synuclein by using the ElteN378 synthetic inhibitor 146
Efficient Nonequilibrium Method for Binding Free Energy Calculations in Molecular Dynamics Simulations 137
Solvation free energies via alchemical simulations: let's get honest about sampling, once more 129
Imidazole in Aqueous Solution: Hydrogen Bond Interactions and Structural Reorganization with Concentration 129
Behavior of polarizable models in presence of strong electric fields. I. Origin of nonlinear effects in water point-charge systems 123
Conformational distribution of gas-phase glycerol 123
Electrical response in chemical potential equalization schemes 123
Towards a polarizable force field for molecular liquids 121
Comment to “Calculation of the Dipole Moment for Polypeptides Using the Generalized Born-Electronegativity Equalization Method: Results in Vacuum and Continuum-Dielectric Solvent” 116
Molecular dynamics of glass-forming liquids: Structure and dynamics of liquid metatoluidine 115
Numerical verification of the generalized Crooks nonequilibrium work theorem for non-Hamiltonian molecular dynamics simulations 115
Simulated structure, dynamics and vibrational spectra of liquid benzene 113
Metadynamics simulation of prion protein: β-structure stability and the early stages of misfolding 112
Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Theoretical Framework 112
Hummer and Szabo-like potential of mean force estimator for bidirectional nonequilibrium pulling experiments/simulations 112
Density functional calculation of structural and vibrational properties of glycerol 110
Crooks equation for steered molecular dynamics using a Nosé-Hoover thermostat 108
Characterization of MCL1 inhibition via Fast Switching Double annihilation technology on the CRESCO3 cluster 108
Thermodynamics of stacking interactions in proteins 107
Comparing polarizable force fields to ab initio calculations reveals nonclassical effects in condensed phases 106
Comment on “From Subtle to Substantial: Role of Metal Ions on π−π Interactions” 106
Energetic fitness of histidine protonation states in PDB structures 105
Dynamical and structural correlation in supercooled liquids: a molecular dynamics investigation of m-toluidine 104
Comment on "Classical polarizable force fields parametrized from ab initio calculations" [J. Chem. Phys. 117, 1416 (2002)] 104
A transferable polarizable electrostatic force field for molecular mechanics based on the chemical potential equalization principle 102
Anharmonic lattice dynamics and computer simulation for simple model systems 102
Is the T-shaped toluene dimer a stable intermolecular complex? 102
Recovering the Crooks equation for dynamical systems in the isothermal-isobaric ensemble: A strategy based on the equations of motion 101
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 99
Fast switching alchemical simulations: a non equilibrium approach for drug discovery projects on parallel platforms 98
Key role of the polarization anisotropy of water in modeling classical polarizable force fields 97
Upgrading and Validation of the AMBER Force Field for Histidine and Cysteine Zinc(II)-Binding Residues in Sites with Four Protein Ligands 97
Interaction between aromatic residues. Molecular dynamics and ab initio exploration of the potential energy surface of the tryptophan-histidine pair 96
Problems in molecular dynamics of condensed phases 95
Energy dissipation asymmetry in the non equilibrium folding/unfolding of the single molecule alanine decapeptide 95
Erratum: “Calculation of optical spectra in liquid methanol using molecular dynamics and the chemical potential equalization method” [J. Chem. Phys. 111, 4218 (1999)] 93
A vibrational potential function for molecular dynamics simulation of buckminsterfullerene 93
Energy-Driven Undocking (EDU-HREM) in Solute Tempering Replica Exchange Simulations 93
Self-healing umbrella sampling: a non-equilibrium approach for quantitative free energy calculations 91
Insights into the Conformational Switching Mechanism of the Human Vascular Endothelial Growth Factor Receptor Type 2 Kinase Domain 91
Media effects in modulating the conformational equilibrium of a model compound for tumor necrosis factor converting enzyme inhibition 91
Stacking and T-shape competition in aromatic−aromatic amino acid interactions 90
Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Illustrative Calculations and Numerical Validation 90
Polarization response of water and methanol investigated by a polarizable force field and density functional theory calculations: Implications for charge transfer 90
A Very Fast Molecular Dynamics Method To Simulate Biomolecular Systems with Realistic Electrostatic Interactions 90
Multiple time scale methods for constant pressure molecular dynamics simulations of molecular systems 88
PrimadORAC: a free web interface for the assignment of partial charges, chemical topology and bonded parameters in organic or drug molecules 88
A general algorithm for computing Voronoi volumes: Application to the hydrated crystal of myoglobin 88
Thia-bridged triarylamine heterohelicene radical cations as redox-driven molecular switches 88
Glycerol condensed phases Part I. A molecular dynamics study 86
Correspondence between light-absorption spectrum and nonequilibrium work distribution as a mean to access free energy differences between electronic states 85
ORAC: A Molecular Dynamics Program to Simulate Complex Molecular Systems with Realistic Electrostatic Interactions 84
Unbiased free energy estimates in fast nonequilibrium transformations using Gaussian mixtures 83
Calculation of the potential of mean force from nonequilibrium measurements via maximum likelihood estimators 83
Anharmonic calculation of bandwidths and frequency shifts in crystalline CO2 83
Multiple Bennett acceptance ratio made easy for replica exchange simulations 83
Identification of potential binders of the main protease 3CLpro of the COVID-19 via structure-based ligand design and molecular modeling 83
Vibrational frequencies of C70 81
New Perspective on How and Why Immunophilin FK506-Related Ligands Work 81
Regioselective Electrophilic Access to Naphtho[1,2-b:8,7-b′]- and -[1,2-b:5,6-b′]dithiophenes 80
Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main protease 80
CRESCO ENEA HPC clusters: a working example of a multifabric GPFS Spectrum Scale layout 80
Hybrid MPI/OpenMP Implementation of the ORAC Molecular Dynamics Program for Generalized Ensemble and Fast Switching Alchemical Simulations 79
Conformational Landscape of N-Glycosylated Peptides Detecting Autoantibodies in Multiple Sclerosis, Revealed by Hamiltonian Replica Exchange 79
A potential of mean force estimator based on nonequilibrium work exponential averages 78
Glycerol condensed phases part II. A molecular dynamics study of the conformational structure and hydrogen bonding 77
HPC-DRIVEN HIT-TO-LEAD PROCESS FOR SARS-COV-2 MAIN PROTEASE INHIBITION 77
Chiral/ring closed vs. achiral/open chain triazine-based organogelators: induction and amplification of supramolecular chirality in organic gels 76
Polar phonons in SO2 single crystal 75
Coordinates scaling and multiple time step algorithms for simulation of solvated proteins in the NPT ensemble 75
Upgraded AMBER Force Field for Zinc-Binding Residues and Ligands for Predicting Structural Properties and Binding Affinities in Zinc-Proteins 75
Free Energy Reconstruction in Bidirectional Force Spectroscopy Experiments: The Effect of the Device Stiffness 75
Nonequilibrium Alchemical Simulations for the Development of Drugs Against Covid-19 75
Taming the Ewald sum in molecular dynamics simulations of solvated proteins via a multiple time step algorithm 74
The Precise Chemical−Physical Nature of the Pharmacore in FK506 Binding Protein Inhibition: ElteX, a New Class of Nanomolar FKBP12 Ligands 73
Molecular dynamics and anharmonic effects in the phonon spectra of solid carbon dioxide 72
Alchemical determination of drug-receptor binding free energy: where we stand and where we could move to 70
Conformational structure of the MOG-derived peptide 101–108 in solution 70
Vibrational relaxation in crystal SO2 69
ORAC: A molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level 69
Vibrational density of states and homogeneous linewidth in molecular crystals: Many-phonon processes in nitrogen 68
Accuracy, precision, and efficiency of nonequilibrium alchemical methods for computing free energies of solvation. I. Bidirectional approaches 68
Correction to "Free Energy Reconstruction in Bidirectional Force Spectroscopy Experiments: The Effect of the Device Stiffness" 68
Virtual Double-System Single-Box for Absolute Dissociation Free Energy Calculations in GROMACS 67
II. Dissociation free energies in drug–receptor systems via nonequilibrium alchemical simulations: application to the FK506-related immunophilin ligands 66
Totale 10.508
Categoria #
all - tutte 36.402
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 36.402


Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2018/2019498 0 0 0 0 0 0 0 0 0 0 0 498
2019/20203.359 288 241 98 298 393 397 373 424 357 189 235 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
2023/2024879 40 107 155 40 32 81 55 236 20 58 43 12
Totale 12.942