Követés
francesca Spyrakis
francesca Spyrakis
Ismeretlen szervezet
E-mail megerősítve itt: unipr.it
Cím
Hivatkozott rá
Hivatkozott rá
Év
Target flexibility: an emerging consideration in drug discovery and design
P Cozzini, GE Kellogg, F Spyrakis, DJ Abraham, G Costantino, A Emerson, ...
Journal of medicinal chemistry 51 (20), 6237-6255, 2008
3242008
Simple, intuitive calculations of free energy of binding for protein− ligand complexes. 3. The free energy contribution of structural water molecules in HIV-1 protease complexes
M Fornabaio, F Spyrakis, A Mozzarelli, P Cozzini, DJ Abraham, ...
Journal of Medicinal Chemistry 47 (18), 4507-4516, 2004
1302004
Robust classification of “relevant” water molecules in putative protein binding sites
A Amadasi, JA Surface, F Spyrakis, P Cozzini, A Mozzarelli, GE Kellogg
Journal of medicinal chemistry 51 (4), 1063-1067, 2008
1042008
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
A Amadasi, F Spyrakis, P Cozzini, DJ Abraham, GE Kellogg, A Mozzarelli
Journal of molecular biology 358 (1), 289-309, 2006
1002006
The roles of water in the protein matrix: a largely untapped resource for drug discovery
F Spyrakis, MH Ahmed, AS Bayden, P Cozzini, A Mozzarelli, GE Kellogg
Journal of Medicinal Chemistry 60 (16), 6781-6827, 2017
982017
Ten years with New Delhi metallo-β-lactamase-1 (NDM-1): from structural insights to inhibitor design
P Linciano, L Cendron, E Gianquinto, F Spyrakis, D Tondi
ACS infectious diseases 5 (1), 9-34, 2018
972018
Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description
F Spyrakis, CN Cavasotto
Archives of biochemistry and biophysics 583, 105-119, 2015
942015
Design of O-Acetylserine Sulfhydrylase Inhibitors by Mimicking Nature
E Salsi, AS Bayden, F Spyrakis, A Amadasi, B Campanini, S Bettati, ...
Journal of medicinal chemistry 53 (1), 345-356, 2010
882010
Protein flexibility and ligand recognition: challenges for molecular modeling
F Spyrakis, A BidonChanal, X Barril, F Javier Luque
Current topics in medicinal chemistry 11 (2), 192-210, 2011
872011
Energetics of the protein-DNA-water interaction
F Spyrakis, P Cozzini, C Bertoli, A Marabotti, GE Kellogg, A Mozzarelli
BMC structural biology 7 (1), 1-18, 2007
682007
The reactivity with CO of AHb1 and AHb2 from Arabidopsis thaliana is controlled by the distal HisE7 and internal hydrophobic cavities
S Bruno, S Faggiano, F Spyrakis, A Mozzarelli, S Abbruzzetti, E Grandi, ...
Journal of the American Chemical Society 129 (10), 2880-2889, 2007
682007
Bound water at protein-protein interfaces: partners, roles and hydrophobic bubbles as a conserved motif
MH Ahmed, F Spyrakis, P Cozzini, PK Tripathi, A Mozzarelli, JN Scarsdale, ...
PloS one 6 (9), e24712, 2011
632011
Isozyme-specific ligands for O-acetylserine sulfhydrylase, a novel antibiotic target
F Spyrakis, R Singh, P Cozzini, B Campanini, E Salsi, P Felici, S Raboni, ...
PLoS One 8 (10), e77558, 2013
602013
Ligand migration through the internal hydrophobic cavities in human neuroglobin
S Abbruzzetti, S Faggiano, S Bruno, F Spyrakis, A Mozzarelli, S Dewilde, ...
Proceedings of the National Academy of Sciences 106 (45), 18984-18989, 2009
602009
A pipeline to enhance ligand virtual screening: integrating molecular dynamics and fingerprints for ligand and proteins
F Spyrakis, P Benedetti, S Decherchi, W Rocchia, A Cavalli, S Alcaro, ...
Journal of Chemical Information and Modeling 55 (10), 2256-2274, 2015
582015
The consequences of scoring docked ligand conformations using free energy correlations
F Spyrakis, A Amadasi, M Fornabaio, DJ Abraham, A Mozzarelli, ...
European journal of medicinal chemistry 42 (7), 921-933, 2007
582007
The multifaceted pyridoxal 5′-phosphate-dependent O-acetylserine sulfhydrylase
A Mozzarelli, S Bettati, B Campanini, E Salsi, S Raboni, R Singh, ...
Biochimica et Biophysica Acta (BBA)-Proteins and Proteomics 1814 (11), 1497-1510, 2011
512011
Energy‐based prediction of amino acid‐nucleotide base recognition
A Marabotti, F Spyrakis, A Facchiano, P Cozzini, S Alberti, GE Kellogg, ...
Journal of computational chemistry 29 (12), 1955-1969, 2008
512008
Fine tuning of the active site modulates specificity in the interaction of O-acetylserine sulfhydrylase isozymes with serine acetyltransferase
F Spyrakis, P Felici, AS Bayden, E Salsi, R Miggiano, GE Kellogg, ...
Biochimica Et Biophysica Acta (BBA)-Proteins and Proteomics 1834 (1), 169-181, 2013
422013
Structure-based virtual screening for the discovery of novel inhibitors of New Delhi metallo-β-lactamase-1
F Spyrakis, G Celenza, F Marcoccia, M Santucci, S Cross, P Bellio, ...
ACS medicinal chemistry letters 9 (1), 45-50, 2018
392018
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