IRIS
SPYRAKIS, Francesca
 Distribuzione geografica
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Continente #
NA - Nord America 1.491
EU - Europa 1.470
AS - Asia 715
AF - Africa 10
Continente sconosciuto - Info sul continente non disponibili 2
OC - Oceania 2
Totale 3.690
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Nazione #
US - Stati Uniti d'America 1.455
CN - Cina 547
IE - Irlanda 348
SE - Svezia 328
FI - Finlandia 311
DE - Germania 159
UA - Ucraina 153
IT - Italia 113
TR - Turchia 74
SG - Singapore 69
CA - Canada 36
GB - Regno Unito 18
IR - Iran 12
BE - Belgio 10
CZ - Repubblica Ceca 10
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
FR - Francia 2
ID - Indonesia 2
IN - India 2
IQ - Iraq 2
LU - Lussemburgo 1
MT - Malta 1
NL - Olanda 1
RO - Romania 1
TW - Taiwan 1
Totale 3.690
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Città #
Dublin 347
Chandler 265
Jacksonville 219
Beijing 151
Ashburn 123
Dearborn 116
Nanjing 90
Izmir 74
Princeton 65
San Mateo 60
Bremen 52
Shanghai 52
New York 49
Ann Arbor 48
Parma 48
Wilmington 44
Kunming 32
Singapore 32
Toronto 32
Chicago 26
Nanchang 25
Helsinki 24
Hefei 22
Shenyang 20
Hebei 19
Jinan 19
Jiaxing 14
Leawood 14
Des Moines 13
Guangzhou 11
Boardman 9
Brno 9
Brussels 9
Changsha 9
Hangzhou 9
Los Angeles 9
Milan 8
Seattle 8
Abidjan 7
Norwalk 7
Tianjin 7
Vienna 6
Woodbridge 6
Bari 4
Chengdu 4
Fuzhou 4
Ningbo 4
Taizhou 4
Tokyo 4
Valsamoggia 4
Viano 4
Zhengzhou 4
Ardabil 3
Düsseldorf 3
Falls Church 3
Houston 3
London 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
Pretoria 2
Redmond 2
Redwood City 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
Dallas 1
Erlangen 1
Fairfield 1
Florence 1
Frankfurt am Main 1
Henderson 1
Kashan 1
Totale 2.333
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Nome #
Geminate rebinding in R state hemoglobin: kinetic and computational evidence for multiple hydrophobic pockets 112
A new approach for investigating protein flexibility based on Constraint Logic Programming. The first application in the case of the estrogen receptor 87
Evaluating docking methods with a hydropathic scoring function 83
Computational titration analysis of a multiprotic HIV-1 protease-ligand complex 80
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)] 79
CO rebinding kinetics and molecular dynamics simulations highlight dynamic regulation of internal cavities in human cytoglobin 78
Different roles of protein dynamics and ligand migration in non-symbiotic hemoglobins AHb1 and AHb2 from Arabidopsis thaliana 77
The Reactivity with CO of AHb1 and AHb2 from Arabidopsis thaliana is Controlled by the Distal HisE7 and Internal Hydrophobic Cavities 75
Histidine E7 Dynamics Modulates Ligand Exchange between Distal Pocket and Solvent in AHb1 from Arabidopsis thaliana 75
Allosteric communication between alpha and beta subunits of tryptophan synthase: modelling the open-closed transition of the alpha subunit 70
Expanding the chemical space of human serine racemase inhibitors 69
Design of O-acetylserine sulfhydrylase inhibitors by mimicking Nature. 68
From LogP to computational titration: using a natural force field to predict binding affinity of protein-ligand complexes 67
Energy-based code for preferential amino acid-base recognition 67
Energetics of the protein-DNA-water interaction 65
Complexity in modeling and understanding protonation states: computational titration of HIV-1 protease inhibitor complexes 64
Structural Plasticity and Functional Implications of Internal Cavities in Distal Mutants of Type 1 Non-Symbiotic Hemoglobin AHb1 from Arabidopsis thaliana 63
Structural insight into the interaction of O-acetylserine sulfhydrylase with competitive, peptidic inhibitors by Saturation Transfer Difference-NMR 63
Energy-based prediction of amino acid-nucleotide base recognition 62
Oxygen binding to Arabidopsis thaliana AHb2 nonsymbiotic hemoglobin: evidence for a role in oxygen transport. 60
Robust classification of "Relevant" water molecules in putative protein binding sites 59
Ligand migration through the internal hydrophobic cavities in human neuroglobin 59
A fast empirical scoring method for docking and virtual screening 59
Bound Water at Protein-Protein Interfaces: Partners, Roles and Hydrophobic Bubbles as a Conserved Motif 59
The consequences of scoring docked ligand conformations using free energy correlations 58
Pyridoxal 5’-Phosphate-Dependent Enzymes: Catalysis, Conformation and Genomics 57
Computational study of the role of bridging water molecules in the energetics of protein-ligand binding 57
Understanding protein-ligand interactions and binding free energy with an empirical solvation-based model 56
Fine tuning of the active site modulates in the interaction of O-acetylserine sulfhydryase isozymes with serine acetyl transferase 54
Ligand migration and hexacoordination in type 1 non symbiotic rice hemoglobin 53
Ligand migration in non symbiotic hemoglobin AHb1 from Arabidopsis thaliana 53
Docking and Scoring in Drug Discovery 52
Current Topics in Medicinal Chemistry 52
Serine racemase: a key player in neuron activity and in neuropathologies 52
Cryo-EM undiscloses structural and mechanistic details on iron hijacking by Staphylococcus aureus: An insight into the interaction of IsdB hemophore with human hemoglobin 51
Water: how to evaluate its contribution in protein-ligand interactions 51
Tools for Building a Comprehensive Modeling System for Virtual Screening under Real Biological Conditions: The Computational Titration Algorithm 51
The multifaceted pyridoxal 5’-phosphate-dependent O-acetylserine sulfhydrylase 51
Molecular Dynamics: a tool to understand nuclear receptors 51
A novel Bim-BH3-derived Bcl-XL inhibitor: biochemical characterization, in vitro, in vivo and ex-vivo anti-leukemic activity 51
Targeting Cystalysin, a Virulence Factor of Treponema denticola-Supported Periodontitis. 50
Isozyme-specific ligands for O-acetylserine sulfhydrylase, a novel antibiotic target 49
Molecular Descriptors for Database Mining. Translating Empirical Chemistry into Mathemathics: Tools for QSAR and In Silico Screening based on the Hydrophobicity of Small Molecules 49
Correct protonation states and relevant waters = better computational simulations? 49
Comparative analysis of inner cavities and ligand migration in non-symbiotic AHb1 and AHb2 48
Structural insights into the interaction of O-acetylserine sulfhydrylase with peptides: lessons from STD-NMR 47
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 46
Oxygen and Nitric Oxide Rebinding Kinetics in Nonsymbiotic Hemoglobin AHb1 from Arabidopsis thaliana 46
Unintended consequences? Water molecules at biological and crystallographic protein–protein interfaces 45
Hydrophobicity in drug design, Practice I.12, Chapter I, Physicochemical Properties. 45
Protein flexibility and ligand binding: dynamics of cellular retinol binding-protein types I and II 45
Scoring functions for virtual screening 44
Simple, Intuitive Calculations of Free Energy of Binding for Protein-Ligand Complexes. 3. Including the Free Energy Contribution of Structural Water Molecules 44
Protein Flexibility and Ligand Recognition: Challenges for Molecular Modeling 44
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. 42
Theoretical calculations of the catalytic triad in short chain alcohol dehydrogenases/reductases 41
The allosteric interplay between S-nitrosylation and glycine binding controls the activity of human serine racemase 39
Structural analysis in nonsymbiotic hemoglobins: what can we learn from inner cavities? 39
FADB: a food additive molecular database for in silico screening in food toxicology. 38
Getting it right. Modeling of pH, Solvent and “Nearly” Everything Else in Virtual Screening of Biological Targets 38
Target flexibility: an emerging consideration in drug discovery and design 38
The Roles of Water in the Protein Matrix: A Largely Untapped Resource for Drug Discovery 36
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 33
null 29
Modulating Ligand Dissociation through Methyl Isomerism in Accessory Sites: Binding of Retinol to Cellular Carriers 29
Identification of small molecules affecting the interaction between human hemoglobin and Staphylococcus aureus IsdB hemophore 25
Understanding iron hijacking by Staphylococcus aureus: a structural and mechanistic insight into the interaction of IsdB hemophore with human hemoglobin 22
The allosteric interplay between S-nitrosylation and glycine binding controls the activity of human serine racemase 20
Fine tuning of the active site modulates specificity in the interaction of O-acetylserine sulfhydrylase isozymes with serine acetyltransferase 20
How Protein Flexibility Can Influence Docking/Scoring Simulations 18
Totale 3.785
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Categoria #
all - tutte 13.748
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 13.748
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
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
2023/2024486 17 33 20 11 25 139 38 52 11 27 39 74
2024/202539 39 0 0 0 0 0 0 0 0 0 0 0
Totale 3.785