IRIS
SPYRAKIS, Francesca
 Distribuzione geografica
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Continente #
NA - Nord America 1.456
EU - Europa 1.445
AS - Asia 632
Continente sconosciuto - Info sul continente non disponibili 2
OC - Oceania 2
AF - Africa 1
Totale 3.538
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Nazione #
US - Stati Uniti d'America 1.420
CN - Cina 517
IE - Irlanda 348
SE - Svezia 328
FI - Finlandia 311
DE - Germania 159
UA - Ucraina 153
IT - Italia 99
TR - Turchia 74
CA - Canada 36
GB - Regno Unito 16
SG - Singapore 16
IR - Iran 12
BE - Belgio 10
AT - Austria 6
JP - Giappone 6
RS - Serbia 4
AU - Australia 2
CH - Svizzera 2
EE - Estonia 2
EU - Europa 2
FR - Francia 2
ID - Indonesia 2
IN - India 2
IQ - Iraq 2
CZ - Repubblica Ceca 1
LU - Lussemburgo 1
MT - Malta 1
NL - Olanda 1
RO - Romania 1
TW - Taiwan 1
ZA - Sudafrica 1
Totale 3.538
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Città #
Dublin 347
Chandler 265
Jacksonville 219
Beijing 151
Ashburn 122
Dearborn 116
Nanjing 90
Izmir 74
Princeton 65
San Mateo 60
Bremen 52
New York 49
Ann Arbor 48
Parma 46
Wilmington 44
Kunming 32
Shanghai 32
Toronto 32
Nanchang 25
Helsinki 24
Hefei 22
Shenyang 20
Hebei 19
Jinan 19
Jiaxing 14
Leawood 14
Des Moines 13
Guangzhou 11
Brussels 9
Changsha 9
Hangzhou 9
Los Angeles 9
Boardman 8
Seattle 8
Norwalk 7
Tianjin 7
Vienna 6
Woodbridge 6
Bari 4
Chengdu 4
Fuzhou 4
Ningbo 4
Taizhou 4
Tokyo 4
Viano 4
Zhengzhou 4
Ardabil 3
Düsseldorf 3
Falls Church 3
Houston 3
London 3
Milan 3
Piacenza 3
Taiyuan 3
Zanjan 3
Ammerbuch 2
Augusta 2
Basel 2
Borås 2
Cornaredo 2
Erbil 2
Formigine 2
Haikou 2
Lund 2
Miami 2
Modena 2
Monmouth Junction 2
Osaka 2
Redmond 2
Redwood City 2
Rockville 2
Southend 2
Tallinn 2
Umeå 2
Winnipeg 2
Yinchuan 2
Andover 1
Asti 1
Auburn Hills 1
Beaverton 1
Belgrade 1
Bellville 1
Bologna 1
Changchun 1
Dallas 1
Erlangen 1
Fairfield 1
Florence 1
Frankfurt am Main 1
Henderson 1
Kashan 1
Lanzhou 1
Leicester 1
Louvain 1
Luxembourg 1
Massarosa 1
Melbourne 1
Milazzo 1
Montechiarugolo 1
Montreal 1
Totale 2.228
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Nome #
Geminate rebinding in R state hemoglobin: kinetic and computational evidence for multiple hydrophobic pockets 110
Evaluating docking methods with a hydropathic scoring function 82
A new approach for investigating protein flexibility based on Constraint Logic Programming. The first application in the case of the estrogen receptor 81
Computational titration analysis of a multiprotic HIV-1 protease-ligand complex 79
CO rebinding kinetics and molecular dynamics simulations highlight dynamic regulation of internal cavities in human cytoglobin 77
Editorial [Hot topic: Applying Induced Fit in Drug Discovery: Square Pegs and Round Holes? (Guest Editors: Francesca Spyrakis, Pietro Cozzini, Aurijit Sarkar and Glen E. Kellogg)] 76
The Reactivity with CO of AHb1 and AHb2 from Arabidopsis thaliana is Controlled by the Distal HisE7 and Internal Hydrophobic Cavities 73
Histidine E7 Dynamics Modulates Ligand Exchange between Distal Pocket and Solvent in AHb1 from Arabidopsis thaliana 73
Different roles of protein dynamics and ligand migration in non-symbiotic hemoglobins AHb1 and AHb2 from Arabidopsis thaliana 72
Design of O-acetylserine sulfhydrylase inhibitors by mimicking Nature. 67
Allosteric communication between alpha and beta subunits of tryptophan synthase: modelling the open-closed transition of the alpha subunit 67
Expanding the chemical space of human serine racemase inhibitors 67
From LogP to computational titration: using a natural force field to predict binding affinity of protein-ligand complexes 66
Energy-based code for preferential amino acid-base recognition 65
Energetics of the protein-DNA-water interaction 63
Complexity in modeling and understanding protonation states: computational titration of HIV-1 protease inhibitor complexes 62
Structural Plasticity and Functional Implications of Internal Cavities in Distal Mutants of Type 1 Non-Symbiotic Hemoglobin AHb1 from Arabidopsis thaliana 61
Energy-based prediction of amino acid-nucleotide base recognition 60
Structural insight into the interaction of O-acetylserine sulfhydrylase with competitive, peptidic inhibitors by Saturation Transfer Difference-NMR 60
Oxygen binding to Arabidopsis thaliana AHb2 nonsymbiotic hemoglobin: evidence for a role in oxygen transport. 59
Ligand migration through the internal hydrophobic cavities in human neuroglobin 58
Bound Water at Protein-Protein Interfaces: Partners, Roles and Hydrophobic Bubbles as a Conserved Motif 58
The consequences of scoring docked ligand conformations using free energy correlations 57
Robust classification of "Relevant" water molecules in putative protein binding sites 56
Understanding protein-ligand interactions and binding free energy with an empirical solvation-based model 56
Pyridoxal 5’-Phosphate-Dependent Enzymes: Catalysis, Conformation and Genomics 55
Fine tuning of the active site modulates in the interaction of O-acetylserine sulfhydryase isozymes with serine acetyl transferase 54
A fast empirical scoring method for docking and virtual screening 54
Ligand migration and hexacoordination in type 1 non symbiotic rice hemoglobin 53
Computational study of the role of bridging water molecules in the energetics of protein-ligand binding 53
Ligand migration in non symbiotic hemoglobin AHb1 from Arabidopsis thaliana 52
The multifaceted pyridoxal 5’-phosphate-dependent O-acetylserine sulfhydrylase 51
Current Topics in Medicinal Chemistry 51
Water: how to evaluate its contribution in protein-ligand interactions 50
Tools for Building a Comprehensive Modeling System for Virtual Screening under Real Biological Conditions: The Computational Titration Algorithm 50
A novel Bim-BH3-derived Bcl-XL inhibitor: biochemical characterization, in vitro, in vivo and ex-vivo anti-leukemic activity 50
Serine racemase: a key player in neuron activity and in neuropathologies 50
Docking and Scoring in Drug Discovery 49
Molecular Dynamics: a tool to understand nuclear receptors 49
Targeting Cystalysin, a Virulence Factor of Treponema denticola-Supported Periodontitis. 49
Isozyme-specific ligands for O-acetylserine sulfhydrylase, a novel antibiotic target 48
Molecular Descriptors for Database Mining. Translating Empirical Chemistry into Mathemathics: Tools for QSAR and In Silico Screening based on the Hydrophobicity of Small Molecules 48
Comparative analysis of inner cavities and ligand migration in non-symbiotic AHb1 and AHb2 47
Correct protonation states and relevant waters = better computational simulations? 47
Structural insights into the interaction of O-acetylserine sulfhydrylase with peptides: lessons from STD-NMR 46
Mapping the Energetics of Water-Protein and Water-Ligand Interactions with the "Natural" HINT Forcefield: Predictive Tools for Characterizing the Roles of Water in Biomolecules 45
Oxygen and Nitric Oxide Rebinding Kinetics in Nonsymbiotic Hemoglobin AHb1 from Arabidopsis thaliana 45
Unintended consequences? Water molecules at biological and crystallographic protein–protein interfaces 44
Hydrophobicity in drug design, Practice I.12, Chapter I, Physicochemical Properties. 44
Protein flexibility and ligand binding: dynamics of cellular retinol binding-protein types I and II 44
Scoring functions for virtual screening 43
Simple, Intuitive Calculations of Free Energy of Binding for Protein-Ligand Complexes. 3. Including the Free Energy Contribution of Structural Water Molecules 43
Ligand migration through hemeprotein cavities: insights from laser flash photolysis and molecular dynamics simulations 43
Structural data: the basis for molecular modelling” Practice III.1, Chapter III Molecular Modeling. 41
Protein Flexibility and Ligand Recognition: Challenges for Molecular Modeling 41
Theoretical calculations of the catalytic triad in short chain alcohol dehydrogenases/reductases 40
Structural analysis in nonsymbiotic hemoglobins: what can we learn from inner cavities? 38
FADB: a food additive molecular database for in silico screening in food toxicology. 37
Getting it right. Modeling of pH, Solvent and “Nearly” Everything Else in Virtual Screening of Biological Targets 37
Target flexibility: an emerging consideration in drug discovery and design 37
The allosteric interplay between S-nitrosylation and glycine binding controls the activity of human serine racemase 36
The Roles of Water in the Protein Matrix: A Largely Untapped Resource for Drug Discovery 35
How computational methods try to disclose the estrogen receptor secrecy - Modelling the flexibility 34
Thermodynamics of ligand binding to cellular retinol-binding protein type I and II 32
null 29
Modulating Ligand Dissociation through Methyl Isomerism in Accessory Sites: Binding of Retinol to Cellular Carriers 28
Cryo-EM undiscloses structural and mechanistic details on iron hijacking by Staphylococcus aureus: An insight into the interaction of IsdB hemophore with human hemoglobin 27
Understanding iron hijacking by Staphylococcus aureus: a structural and mechanistic insight into the interaction of IsdB hemophore with human hemoglobin 20
Fine tuning of the active site modulates specificity in the interaction of O-acetylserine sulfhydrylase isozymes with serine acetyltransferase 19
How Protein Flexibility Can Influence Docking/Scoring Simulations 18
The allosteric interplay between S-nitrosylation and glycine binding controls the activity of human serine racemase 18
Identification of small molecules affecting the interaction between human hemoglobin and Staphylococcus aureus IsdB hemophore 4
Totale 3.633
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Categoria #
all - tutte 12.304
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 12.304
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2018/201994 0 0 0 0 0 0 0 0 0 0 92 2
2019/2020818 143 155 51 11 71 89 95 15 65 54 15 54
2020/2021330 1 42 26 0 45 3 45 3 90 3 70 2
2021/2022294 6 0 0 14 3 3 43 42 18 31 32 102
2022/20231.179 130 126 80 71 108 147 16 53 417 4 23 4
2023/2024373 17 33 20 11 25 139 38 52 11 27 0 0
Totale 3.633