IRIS
SPYRAKIS, Francesca
 Distribuzione geografica
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Continente #
NA - Nord America 1.612
EU - Europa 1.505
AS - Asia 781
AF - Africa 10
Continente sconosciuto - Info sul continente non disponibili 2
OC - Oceania 2
Totale 3.912
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Nazione #
US - Stati Uniti d'America 1.574
CN - Cina 553
IE - Irlanda 348
SE - Svezia 328
FI - Finlandia 317
DE - Germania 163
UA - Ucraina 153
IT - Italia 129
SG - Singapore 129
TR - Turchia 74
CA - Canada 38
GB - Regno Unito 19
IR - Iran 12
BE - Belgio 10
CZ - Repubblica Ceca 10
FR - Francia 9
CI - Costa d'Avorio 7
AT - Austria 6
JP - Giappone 6
RS - Serbia 4
ZA - Sudafrica 3
AU - Australia 2
CH - Svizzera 2
EE - Estonia 2
EU - Europa 2
ID - Indonesia 2
IN - India 2
IQ - Iraq 2
LT - Lituania 1
LU - Lussemburgo 1
MT - Malta 1
NL - Olanda 1
RO - Romania 1
TW - Taiwan 1
Totale 3.912
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Città #
Dublin 347
Chandler 265
Jacksonville 219
Beijing 152
Ashburn 123
Dearborn 116
Nanjing 90
Singapore 86
Boardman 80
Izmir 74
Princeton 65
San Mateo 60
Bremen 52
Shanghai 52
Parma 50
New York 49
Ann Arbor 48
Wilmington 44
Toronto 34
Kunming 32
Helsinki 30
Chicago 26
Nanchang 25
Hefei 22
Shenyang 20
Hebei 19
Jinan 19
Jiaxing 14
Leawood 14
Milan 14
Des Moines 13
Santa Clara 12
Guangzhou 11
Brno 9
Brussels 9
Changsha 9
Hangzhou 9
Los Angeles 9
Seattle 8
Abidjan 7
Norwalk 7
Tianjin 7
Vienna 6
Woodbridge 6
Marseille 5
Bari 4
Chengdu 4
Fuzhou 4
Ningbo 4
Taizhou 4
Tokyo 4
Valsamoggia 4
Viano 4
Zhengzhou 4
Ardabil 3
Dallas 3
Düsseldorf 3
Falls Church 3
Houston 3
London 3
Munich 3
Piacenza 3
Taiyuan 3
Zanjan 3
Ammerbuch 2
Augusta 2
Bagnolet 2
Basel 2
Borås 2
Cornaredo 2
Erbil 2
Formigine 2
Frankfurt am Main 2
Haikou 2
Lund 2
Miami 2
Modena 2
Monmouth Junction 2
Osaka 2
Pretoria 2
Redmond 2
Redwood City 2
Reggiolo 2
Rockville 2
Salisbury 2
Southend 2
Tallinn 2
Turin 2
Umeå 2
Winnipeg 2
Yinchuan 2
Andover 1
Asti 1
Auburn Hills 1
Beaverton 1
Belgrade 1
Bellville 1
Bologna 1
Changchun 1
Como 1
Totale 2.497
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Nome #
Geminate rebinding in R state hemoglobin: kinetic and computational evidence for multiple hydrophobic pockets 114
A new approach for investigating protein flexibility based on Constraint Logic Programming. The first application in the case of the estrogen receptor 89
Evaluating docking methods with a hydropathic scoring function 85
Computational titration analysis of a multiprotic HIV-1 protease-ligand complex 83
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)] 81
Different roles of protein dynamics and ligand migration in non-symbiotic hemoglobins AHb1 and AHb2 from Arabidopsis thaliana 80
CO rebinding kinetics and molecular dynamics simulations highlight dynamic regulation of internal cavities in human cytoglobin 80
Histidine E7 Dynamics Modulates Ligand Exchange between Distal Pocket and Solvent in AHb1 from Arabidopsis thaliana 78
The Reactivity with CO of AHb1 and AHb2 from Arabidopsis thaliana is Controlled by the Distal HisE7 and Internal Hydrophobic Cavities 77
Allosteric communication between alpha and beta subunits of tryptophan synthase: modelling the open-closed transition of the alpha subunit 75
Design of O-acetylserine sulfhydrylase inhibitors by mimicking Nature. 71
Expanding the chemical space of human serine racemase inhibitors 71
From LogP to computational titration: using a natural force field to predict binding affinity of protein-ligand complexes 70
Energy-based code for preferential amino acid-base recognition 70
Energetics of the protein-DNA-water interaction 68
Complexity in modeling and understanding protonation states: computational titration of HIV-1 protease inhibitor complexes 66
Structural Plasticity and Functional Implications of Internal Cavities in Distal Mutants of Type 1 Non-Symbiotic Hemoglobin AHb1 from Arabidopsis thaliana 66
Structural insight into the interaction of O-acetylserine sulfhydrylase with competitive, peptidic inhibitors by Saturation Transfer Difference-NMR 66
Energy-based prediction of amino acid-nucleotide base recognition 65
Ligand migration through the internal hydrophobic cavities in human neuroglobin 63
Robust classification of "Relevant" water molecules in putative protein binding sites 62
Oxygen binding to Arabidopsis thaliana AHb2 nonsymbiotic hemoglobin: evidence for a role in oxygen transport. 62
A fast empirical scoring method for docking and virtual screening 62
Bound Water at Protein-Protein Interfaces: Partners, Roles and Hydrophobic Bubbles as a Conserved Motif 62
The consequences of scoring docked ligand conformations using free energy correlations 60
Computational study of the role of bridging water molecules in the energetics of protein-ligand binding 60
Pyridoxal 5’-Phosphate-Dependent Enzymes: Catalysis, Conformation and Genomics 58
Understanding protein-ligand interactions and binding free energy with an empirical solvation-based model 58
Cryo-EM undiscloses structural and mechanistic details on iron hijacking by Staphylococcus aureus: An insight into the interaction of IsdB hemophore with human hemoglobin 57
The multifaceted pyridoxal 5’-phosphate-dependent O-acetylserine sulfhydrylase 57
Tools for Building a Comprehensive Modeling System for Virtual Screening under Real Biological Conditions: The Computational Titration Algorithm 56
Fine tuning of the active site modulates in the interaction of O-acetylserine sulfhydryase isozymes with serine acetyl transferase 56
Ligand migration in non symbiotic hemoglobin AHb1 from Arabidopsis thaliana 56
Ligand migration and hexacoordination in type 1 non symbiotic rice hemoglobin 55
Docking and Scoring in Drug Discovery 55
A novel Bim-BH3-derived Bcl-XL inhibitor: biochemical characterization, in vitro, in vivo and ex-vivo anti-leukemic activity 55
Current Topics in Medicinal Chemistry 54
Serine racemase: a key player in neuron activity and in neuropathologies 54
Water: how to evaluate its contribution in protein-ligand interactions 53
Molecular Dynamics: a tool to understand nuclear receptors 53
Comparative analysis of inner cavities and ligand migration in non-symbiotic AHb1 and AHb2 52
Targeting Cystalysin, a Virulence Factor of Treponema denticola-Supported Periodontitis. 52
Isozyme-specific ligands for O-acetylserine sulfhydrylase, a novel antibiotic target 52
Molecular Descriptors for Database Mining. Translating Empirical Chemistry into Mathemathics: Tools for QSAR and In Silico Screening based on the Hydrophobicity of Small Molecules 52
Structural insights into the interaction of O-acetylserine sulfhydrylase with peptides: lessons from STD-NMR 51
Correct protonation states and relevant waters = better computational simulations? 51
Protein Flexibility and Ligand Recognition: Challenges for Molecular Modeling 50
Oxygen and Nitric Oxide Rebinding Kinetics in Nonsymbiotic Hemoglobin AHb1 from Arabidopsis thaliana 50
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 48
Hydrophobicity in drug design, Practice I.12, Chapter I, Physicochemical Properties. 48
Scoring functions for virtual screening 47
Simple, Intuitive Calculations of Free Energy of Binding for Protein-Ligand Complexes. 3. Including the Free Energy Contribution of Structural Water Molecules 47
Unintended consequences? Water molecules at biological and crystallographic protein–protein interfaces 47
Protein flexibility and ligand binding: dynamics of cellular retinol binding-protein types I and II 47
Identification of small molecules affecting the interaction between human hemoglobin and Staphylococcus aureus IsdB hemophore 46
Ligand migration through hemeprotein cavities: insights from laser flash photolysis and molecular dynamics simulations 45
Structural data: the basis for molecular modelling” Practice III.1, Chapter III Molecular Modeling. 44
The allosteric interplay between S-nitrosylation and glycine binding controls the activity of human serine racemase 43
Theoretical calculations of the catalytic triad in short chain alcohol dehydrogenases/reductases 43
Structural analysis in nonsymbiotic hemoglobins: what can we learn from inner cavities? 41
Getting it right. Modeling of pH, Solvent and “Nearly” Everything Else in Virtual Screening of Biological Targets 41
Target flexibility: an emerging consideration in drug discovery and design 41
FADB: a food additive molecular database for in silico screening in food toxicology. 40
How computational methods try to disclose the estrogen receptor secrecy - Modelling the flexibility 39
The Roles of Water in the Protein Matrix: A Largely Untapped Resource for Drug Discovery 38
Thermodynamics of ligand binding to cellular retinol-binding protein type I and II 35
Modulating Ligand Dissociation through Methyl Isomerism in Accessory Sites: Binding of Retinol to Cellular Carriers 31
null 29
Understanding iron hijacking by Staphylococcus aureus: a structural and mechanistic insight into the interaction of IsdB hemophore with human hemoglobin 28
The allosteric interplay between S-nitrosylation and glycine binding controls the activity of human serine racemase 24
How Protein Flexibility Can Influence Docking/Scoring Simulations 21
Fine tuning of the active site modulates specificity in the interaction of O-acetylserine sulfhydrylase isozymes with serine acetyltransferase 21
Totale 4.007
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Categoria #
all - tutte 15.471
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 15.471
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2019/2020469 0 0 0 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
2023/2024486 17 33 20 11 25 139 38 52 11 27 39 74
2024/2025261 41 81 125 14 0 0 0 0 0 0 0 0
Totale 4.007