PROCACCI, PIERO
 Distribuzione geografica
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Continente #
NA - Nord America 13.989
EU - Europa 8.394
AS - Asia 5.287
SA - Sud America 822
Continente sconosciuto - Info sul continente non disponibili 302
AF - Africa 135
OC - Oceania 107
Totale 29.036
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Nazione #
US - Stati Uniti d'America 13.760
RU - Federazione Russa 2.156
PL - Polonia 1.976
IT - Italia 1.857
SG - Singapore 1.515
CN - Cina 1.145
HK - Hong Kong 891
VN - Vietnam 634
BR - Brasile 630
SE - Svezia 595
IE - Irlanda 551
KR - Corea 427
DE - Germania 237
FR - Francia 230
FI - Finlandia 183
GB - Regno Unito 155
IN - India 149
UA - Ucraina 141
CA - Canada 129
AU - Australia 107
BD - Bangladesh 85
AR - Argentina 82
TR - Turchia 82
ID - Indonesia 76
NL - Olanda 72
CH - Svizzera 61
JP - Giappone 58
AT - Austria 49
ES - Italia 49
MX - Messico 37
JO - Giordania 30
EC - Ecuador 29
IQ - Iraq 28
BE - Belgio 25
CL - Cile 24
CI - Costa d'Avorio 21
CO - Colombia 18
PK - Pakistan 18
ZA - Sudafrica 18
NG - Nigeria 17
MA - Marocco 15
VE - Venezuela 15
AE - Emirati Arabi Uniti 13
SC - Seychelles 13
TH - Thailandia 13
UZ - Uzbekistan 13
JM - Giamaica 12
PH - Filippine 12
PY - Paraguay 12
IR - Iran 11
MY - Malesia 11
PT - Portogallo 11
SA - Arabia Saudita 10
AZ - Azerbaigian 9
DZ - Algeria 9
KE - Kenya 9
NP - Nepal 9
CR - Costa Rica 8
BH - Bahrain 7
HN - Honduras 7
TN - Tunisia 7
TT - Trinidad e Tobago 7
AO - Angola 6
BJ - Benin 6
KZ - Kazakistan 6
DO - Repubblica Dominicana 5
EG - Egitto 5
KW - Kuwait 5
PE - Perù 5
RS - Serbia 5
BG - Bulgaria 4
EU - Europa 4
GT - Guatemala 4
HR - Croazia 4
IL - Israele 4
LT - Lituania 4
MD - Moldavia 4
QA - Qatar 4
UY - Uruguay 4
XK - ???statistics.table.value.countryCode.XK??? 4
BY - Bielorussia 3
DK - Danimarca 3
LV - Lettonia 3
NI - Nicaragua 3
OM - Oman 3
PR - Porto Rico 3
PS - Palestinian Territory 3
RO - Romania 3
SV - El Salvador 3
TJ - Tagikistan 3
AD - Andorra 2
BB - Barbados 2
BN - Brunei Darussalam 2
BO - Bolivia 2
CZ - Repubblica Ceca 2
HU - Ungheria 2
KG - Kirghizistan 2
KH - Cambogia 2
LB - Libano 2
LY - Libia 2
Totale 28.713
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Città #
Santa Clara 2.215
Warsaw 1.970
Ashburn 1.566
Fairfield 1.495
Singapore 1.088
Hong Kong 745
Woodbridge 704
Seattle 622
Cambridge 596
Houston 530
Dublin 523
Chandler 501
San Jose 467
Wilmington 463
Seoul 421
Florence 316
Milan 316
Ann Arbor 265
Jacksonville 247
Hefei 231
Council Bluffs 227
Beijing 224
Lawrence 205
Ho Chi Minh City 180
Altamura 178
Rome 169
Los Angeles 166
Princeton 160
Hanoi 155
The Dalles 150
Lauterbourg 143
Medford 116
Moscow 112
Buffalo 110
Boardman 100
Melbourne 91
Mumbai 80
Dallas 74
Izmir 71
Phoenix 71
Boston 68
São Paulo 67
San Diego 64
New York 61
Chicago 54
Bern 52
Jakarta 51
Shanghai 50
Munich 48
Kent 46
Naples 46
Vienna 46
Bologna 44
Tokyo 43
Dong Ket 42
Helsinki 41
Paris 41
Da Nang 39
Orem 33
Menlo Park 32
Clifton 31
Toronto 29
Brooklyn 27
Brussels 25
Rio de Janeiro 24
Turin 23
Abidjan 21
Andover 21
Falls Church 21
Guangzhou 21
Montreal 21
Norwalk 21
London 20
Miano 20
Palermo 20
Belo Horizonte 19
Frankfurt am Main 19
Atlanta 18
Tianjin 18
Denver 17
Haiphong 17
Redondo Beach 17
Amsterdam 16
Hillsboro 16
Lappeenranta 16
Pisa 16
Barcelona 15
Columbus 15
Figino 15
Irvine 15
Abuja 14
Canberra 14
Charlotte 13
Genoa 13
Mexico City 13
Nanjing 13
Padua 13
Quito 13
Shenzhen 13
Turku 13
Totale 19.757
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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 357
ORAC: A molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level 324
Implementations of nonequilibrium methods for free energy calculations: forthcoming developments of the ORAC molecular dynamics simulation code 303
Conformational structure of the MOG-derived peptide 101-108 in solution 302
Calculation of optical spectra in liquid methanol using molecular dynamics and the chemical potential equalization method 294
Orac 5 User Manual, Release 5.3: A Molecular Dynamics Program to Simulate Complex Molecular System at the atomistic level 291
Statistical Mechanics of Ligand-Receptor Noncovalent Association, Revisited: Binding Site and Standard State Volumes in Modern Alchemical Theories 289
I. Dissociation free energies of drug-receptor systems: Via non-equilibrium alchemical simulations: A theoretical framework 286
Statistical thermodynamic basis in drug-receptor interactions: double annihilation and double decoupling alchemical theories, revisited 285
Boosting conformational sampling in lipid bilayer simulations using hamiltonian replica exchange 274
Solvation free energies via alchemical simulations: let's get honest about sampling, once more 258
Blocking the FKBP12 induced dendrimeric burst in aberrant aggregation of α-synuclein by using the ElteN378 synthetic inhibitor 253
Efficient Nonequilibrium Method for Binding Free Energy Calculations in Molecular Dynamics Simulations 250
SAMPL6 host-guest blind predictions using a non equilibrium alchemical approach 250
Behavior of polarizable models in presence of strong electric fields. I. Origin of nonlinear effects in water point-charge systems 244
Conformational Landscape of N-Glycosylated Peptides Detecting Autoantibodies in Multiple Sclerosis, Revealed by Hamiltonian Replica Exchange 239
Comment on “Efficient stress relaxation in molecular dynamics simulations of semiflexible n-alkanes” [Phys. Rev. E. 58, 6766 (1998)] 239
IBM DSD Report: Part B: Triplet Correlations in NCC water 237
Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Theoretical Framework 237
A compound for the determination of the protein FKBP12 and a sensor unit comprising it 236
Identification of Potential inhibitors of the SARS-CoV-2 NSP13 Helicase via Structure-Based Ligand   Design, Molecular Docking and Nonequilibrium Alchemical Simulations 229
Lipid tempering simulation of model biological membranes on parallel platforms 227
Anharmonic lattice dynamics and computer simulation for simple model systems 226
IBM DSD Report: Structure and Dynamics of Water in the Crystal of Myoglobin 226
Comment on ``Statistical efficiency of methods for computing free energy of hydration''[ J. Chem. Phys. 149, 144111 (2018)] 225
Imidazole in Aqueous Solution: Hydrogen Bond Interactions and Structural Reorganization with Concentration 225
Electrical response in chemical potential equalization schemes 222
A transferable polarizable electrostatic force field for molecular mechanics based on the chemical potential equalization principle 220
2-Butanol Aqueous Solutions: A Combined Molecular Dynamics and Small/Wide-Angle X-ray Scattering Study 214
Thia-bridged triarylamine heterohelicene radical cations as redox-driven molecular switches 213
Fast switching alchemical simulations: a non equilibrium approach for drug discovery projects on parallel platforms 212
Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Illustrative Calculations and Numerical Validation 210
Conformational distribution of gas-phase glycerol 207
Towards a polarizable force field for molecular liquids 206
Metadynamics simulation of prion protein: β-structure stability and the early stages of misfolding 205
Hummer and Szabo-like potential of mean force estimator for bidirectional nonequilibrium pulling experiments/simulations 205
Insights into the Conformational Switching Mechanism of the Human Vascular Endothelial Growth Factor Receptor Type 2 Kinase Domain 202
Simulated structure, dynamics and vibrational spectra of liquid benzene 201
Characterization of MCL1 inhibition via Fast Switching Double annihilation technology on the CRESCO3 cluster 200
Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main protease 200
Molecular dynamics of glass-forming liquids: Structure and dynamics of liquid metatoluidine 199
Glycerol condensed phases Part I. A molecular dynamics study 198
Problems in molecular dynamics of condensed phases 198
A vibrational potential function for molecular dynamics simulation of buckminsterfullerene 198
Energy dissipation asymmetry in the non equilibrium folding/unfolding of the single molecule alanine decapeptide 197
Thermodynamics of stacking interactions in proteins 196
Virtual Double-System Single-Box for Absolute Dissociation Free Energy Calculations in GROMACS 196
Numerical verification of the generalized Crooks nonequilibrium work theorem for non-Hamiltonian molecular dynamics simulations 195
Interaction between aromatic residues. Molecular dynamics and ab initio exploration of the potential energy surface of the tryptophan-histidine pair 195
New Perspective on How and Why Immunophilin FK506-Related Ligands Work 195
Correspondence between light-absorption spectrum and nonequilibrium work distribution as a mean to access free energy differences between electronic states 195
Comment on "Classical polarizable force fields parametrized from ab initio calculations" [J. Chem. Phys. 117, 1416 (2002)] 193
Anharmonic calculation of bandwidths and frequency shifts in crystalline CO2 193
HPC-DRIVEN HIT-TO-LEAD PROCESS FOR SARS-COV-2 MAIN PROTEASE INHIBITION 193
Upgrading and Validation of the AMBER Force Field for Histidine and Cysteine Zinc(II)-Binding Residues in Sites with Four Protein Ligands 193
Dynamical and structural correlation in supercooled liquids: a molecular dynamics investigation of m-toluidine 192
Crooks equation for steered molecular dynamics using a Nosé-Hoover thermostat 192
Density functional calculation of structural and vibrational properties of glycerol 191
Comment on “From Subtle to Substantial: Role of Metal Ions on π−π Interactions” 191
Comparing polarizable force fields to ab initio calculations reveals nonclassical effects in condensed phases 189
Self-healing umbrella sampling: a non-equilibrium approach for quantitative free energy calculations 189
Identification of potential binders of the main protease 3CLpro of the COVID-19 via structure-based ligand design and molecular modeling 188
Comment to “Calculation of the Dipole Moment for Polypeptides Using the Generalized Born-Electronegativity Equalization Method: Results in Vacuum and Continuum-Dielectric Solvent” 187
Energy-Driven Undocking (EDU-HREM) in Solute Tempering Replica Exchange Simulations 187
High Performance Computing on CRESCO infrastructure: research activities and results 2023 186
Regioselective Electrophilic Access to Naphtho[1,2-b:8,7-b′]- and -[1,2-b:5,6-b′]dithiophenes 186
Media effects in modulating the conformational equilibrium of a model compound for tumor necrosis factor converting enzyme inhibition 185
Addressing Suboptimal Poses in Nonequilibrium Alchemical Calculations 184
Evidence of a Low-High Density Turning Point in Liquid Water at Ordinary Temperature under Pressure: A Molecular Dynamics Study 184
A Very Fast Molecular Dynamics Method To Simulate Biomolecular Systems with Realistic Electrostatic Interactions 184
CRESCO ENEA HPC clusters: a working example of a multifabric GPFS Spectrum Scale layout 184
A potential of mean force estimator based on nonequilibrium work exponential averages 183
Energetic fitness of histidine protonation states in PDB structures 183
Chiral/ring closed vs. achiral/open chain triazine-based organogelators: induction and amplification of supramolecular chirality in organic gels 183
A general algorithm for computing Voronoi volumes: Application to the hydrated crystal of myoglobin 182
PrimadORAC: a free web interface for the assignment of partial charges, chemical topology and bonded parameters in organic or drug molecules 181
Polarization response of water and methanol investigated by a polarizable force field and density functional theory calculations: Implications for charge transfer 180
Glycerol condensed phases part II. A molecular dynamics study of the conformational structure and hydrogen bonding 179
Nonequilibrium Alchemical Simulations for the Development of Drugs Against Covid-19 179
Vibrational frequencies of C70 178
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 178
Calculation of the potential of mean force from nonequilibrium measurements via maximum likelihood estimators 175
Is the T-shaped toluene dimer a stable intermolecular complex? 175
Dynamics and structure of liquid and supercooled liquid m-toluidine investigated by molecular dynamics simulations 175
The Precise Chemical−Physical Nature of the Pharmacore in FK506 Binding Protein Inhibition: ElteX, a New Class of Nanomolar FKBP12 Ligands 175
Key role of the polarization anisotropy of water in modeling classical polarizable force fields 174
Recovering the Crooks equation for dynamical systems in the isothermal-isobaric ensemble: A strategy based on the equations of motion 173
Alchemical determination of drug-receptor binding free energy: where we stand and where we could move to 171
Intraligand Hydrophobic Interactions Rationalize Drug Affinities for Peptidyl−Prolyl Cis−Trans Isomerase Protein 170
Multiple time scale methods for constant pressure molecular dynamics simulations of molecular systems 170
Blind Predictions for the SAMPL9 Host-Guest Challenge 167
Polar phonons in SO2 single crystal 167
Free Energy Reconstruction in Bidirectional Force Spectroscopy Experiments: The Effect of the Device Stiffness 167
Stacking and T-shape competition in aromatic−aromatic amino acid interactions 166
A remark on the efficiency of the double-system/single-box nonequilibrium approach in the SAMPL6 SAMPLing challenge 166
Fragment 101−108 of Myelin Oligodendrocyte Glycoprotein: A Possible Lead Compound for Multiple Sclerosis 166
Upgraded AMBER Force Field for Zinc-Binding Residues and Ligands for Predicting Structural Properties and Binding Affinities in Zinc-Proteins 165
II. Dissociation free energies in drug–receptor systems via nonequilibrium alchemical simulations: application to the FK506-related immunophilin ligands 165
Unbiased free energy estimates in fast nonequilibrium transformations using Gaussian mixtures 164
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 164
Totale 20.677
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Categoria #
all - tutte 79.514
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 79.514
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2021/2022839 0 0 0 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
2024/20256.408 212 667 390 886 1.795 903 125 440 327 213 235 215
2025/20268.175 696 1.060 712 661 805 347 1.031 470 570 540 197 1.086
2026/20271.490 439 275 694 82 0 0 0 0 0 0 0 0
Totale 29.036