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  2. Computational Chemical Biology
  3. Publications

Matamoros-Recio A, Franco-Gonzalez JF, Forgione RE, Torres-Mozas A, Silipo A, Martín-Santamaría S.*  [2021]. Understanding the Antibacterial Resistance: Computational Explorations in Bacterial Membranes. ACS Omega, 6, 9, 6041–6054. DOI: 10.1021/acsomega.0c05590

Martin Merinero H, Subías M, Pereda A, Gomez-Rubio E, Juana-Lopez L, Fernandez Rivera C, Goicoechea de Jorge E, Martin-Santamaria S, Cañada FJ, Rodríguez de Córdoba S.  [2021]. The molecular bases for the association of FHR-1 with atypical hemolytic uremic syndrome and other diseases. Blood. 2:blood.2020010069. DOI: 10.1182/blood.2020010069

Carpintero-Fernandez P, Varela-Eirin M, Lacetera A, Gago-Fuentes R, Fonseca E, Martin-Santamaria S,* Mayan MD.*  [2020]. New Therapeutic Strategies for Osteoarthritis by Targeting Sialic Acid Receptors. Biomolecules. 10(4), 637. DOI: 10.3390/biom10040637

Di Lorenzo F, Pither MD, Martufi M, Scarinci I, Guzmán-Caldentey J, Łakomiec E, Jachymek W, Bruijns SCM, Santamaría SM, Frick JS, van Kooyk Y, Chiodo F, Silipo A, Bernardini ML, Molinaro A.  [2020]. Pairing Bacteroides vulgatus LPS Structure with Its Immunomodulatory Effects on Human Cellular Models. ACS Cent. Sci. 6(9), 1602-1616. DOI: 10.1021/acscentsci.0c00791

Forgione RE, Di Carluccio C, Guzmán-Caldentey J, Gaglione R, Battista F, Chiodo F, Manabe Y, Arciello A, Del Vecchio P, Fukase K, Molinaro A, Martín-Santamaría S, Crocker PR, Marchetti R, Silipo A.  [2020]. Unveiling Molecular Recognition of Sialoglycans by Human Siglec-10. iScience. 23(6), 101231. DOI: 10.1016/j.isci.2020.101231. Erratum in: iScience. 2020, 23(8), 101401

Álvarez-Rodríguez I, Arana L, Ugarte-Uribe B, Gómez-Rubio E, Martín-Santamaría S, Garbisu C, Alkorta I.  [2020]. Type IV Coupling Proteins as Potential Targets to Control the Dissemination of Antibiotic Resistance. Front. Mol. Biosci. 7:201. DOI: 10.3389/fmolb.2020.00201

Di Carluccio C, Crisman E, Manabe Y, Forgione RE, Lacetera A, Amato J, Pagano B, Randazzo A, Zampella A, Lanzetta R, Fukase K, Molinaro A, Crocker PR, Martín-Santamaría S,* Marchetti R,* Silipo A.*  [2020]. Characterisation of the Dynamic Interactions between Complex N-Glycans and Human CD22. ChemBioChem. 2020, 21, 129-140. DOI: 10.1002/cbic.201900295

Gimeno A, Delgado S, Valverde P, Bertuzzi S, Berbís MA, Echavarren J, Lacetera A, Martín-Santamaría S, Surolia A, Cañada FJ, Jiménez-Barbero J, Ardá A.  [2019]. Minimizing the Entropy Penalty for Ligand Binding: Lessons from the Molecular Recognition of the Histo Blood-Group Antigens by Human Galectin-3. Angew. Chem. Int. Ed. Engl. 2019, 58, 7268-7272. DOI: 10.1002/anie.201900723

Medve L, Achilli S, Guzman-Caldentey J, Thépaut M, Senaldi L, Le Roy A, Sattin S, Ebel C, Vivès C, Martin-Santamaria S,* Bernardi A,* Fieschi F.*  [2019]. Enhancing Potency and Selectivity of a DC-SIGN Glycomimetic Ligand by Fragment-Based Design: Structural Basis. Chem. A Eur. J. 2019, 25, 14659-14668. DOI: 10.1002/chem.201903391

Cochet F, Facchini FA, Zaffaroni L, Billod JM, Coelho H, Holgado A, Braun H, Beyaert R, Jerala R, Jimenez-Barbero J, Martin-Santamaria S, Peri F.  [2019]. Novel carboxylate-based glycolipids: TLR4 antagonism, MD-2 binding and self-assembly properties. Sci. Rep. 2019, 9(1):919. DOI: 10.1038/s41598-018-37421-w

Canal-Martín A, Sastre J, Sánchez-Barrena MJ, Canales A, Baldominos S, Pascual N, Martínez-González L, Molero D, Fernández-Valle ME, Sáez E, Blanco-Gabella P, Gómez-Rubio E, Martín-Santamaría S, Sáiz A, Mansilla A, Cañada FJ, Jiménez-Barbero J, Martínez A, Pérez-Fernández R.  [2019]. Insights into real-time chemical processes in a calcium sensor protein-directed dynamic library. Nat. Commun. 2019, 10, (1):2798. DOI: 10.1038/s41467-019-10627-w

Computational tools for Chemical Biology.  [2018]. Editor: S. Martín-Santamaría. London. Chemical Biology series. Royal Society of Chemistry. ISBN: 978-1-78262-700-5. DOI: 10.1039/9781788010139

Computational Chemistry Tools in Glycobiology: Modelling of Carbohydrate–Protein Interactions. Lacetera A, Berbís MA, Nurisso A, Jiménez-Barbero J, Martín-Santamaría S  [2018]. Chapter in Computational tools for Chemical Biology. Editor: S. Martín-Santamaría. London. Chemical Biology series. Royal Society of Chemistry. Chapter 6. Pages 145-164. DOI: 10.1039/9781788010139-00145

Current Challenges in the Computational Modelling of Molecular Recognition Processes. Pérez-Regidor L, Guzmán-Caldentey J, Rodríguez CF, Billod JM, Nogales J, Martín-Santamaría S  [2018]. Chapter in Computational tools for Chemical Biology. Editor: S. Martín-Santamaría. London. Chemical Biology series. Royal Society of Chemistry. Chapter 9. Pages 221 – 246 DOI: 10.1039/9781788010139-00221

Facchini FA, Zaffaroni L, Minotti A, Rapisarda S, Calabrese V, Forcella M, Fusi P, Airoldi C, Ciaramelli C, Billod JM, Schromm AB, Braun H, Palmer C, Beyaert R, Lapenta F, Jerala R, Pirianov G, Martin-Santamaria S, Peri F.  [2018]. Structure-Activity Relationship in Monosaccharide-Based Toll-Like Receptor 4 (TLR4) Antagonists. J. Med. Chem. 2018, 61, 2895-2909. DOI: 10.1021/acs.jmedchem.7b01803

Entova S, Billod JM, Swiecicki JM, Martín-Santamaría S, Imperiali B.  [2018]. Insights into the key determinants of membrane protein topology enable the identification of new monotopic folds. Elife. 2018, 7. pii: e40889. DOI: 10.7554/eLife.40889

Lembo-Fazio L, Billod JM, Di Lorenzo F, Paciello I, Pallach M, Vaz-Francisco S, Holgado A, Beyaert R, Fresno M, Shimoyama A, Lanzetta R, Fukase K, Gully D, Giraud E, Martín-Santamaría S,* Bernardini ML,* Silipo A.*  [2018]. Bradyrhizobium Lipid A: Immunological Properties and Molecular Basis of Its Binding to the Myeloid Differentiation Protein-2/Toll-Like Receptor 4 Complex. Front. Immunol. 2018, 14, 9:1888. DOI: 10.3389/fimmu.2018.01888

Moleres J, Fernández-Calvet A, Ehrlich RL, Martí S, Pérez-Regidor L, Euba B, Rodríguez-Arce I, Balashov S, Cuevas E, Liñares J, Ardanuy C, Martín-Santamaría S, Ehrlich GD, Mell JC, Garmendia J.  [2018]. Antagonistic Pleiotropy in the Bifunctional Surface Protein FadL (OmpP1) during Adaptation of Haemophilus influenzae to Chronic Lung Infection Associated with Chronic Obstructive Pulmonary Disease. mBio. 2018, 9(5). pii: e01176-18. DOI: 10.1128/mBio.01176

Di Lorenzo F, Billod J-M, Martín-Santamaría S, Silipo A, Molinaro A.  [2017]. Gram-Negative Extremophile Lipopolysaccharides: Promising Source of Inspiration for a New Generation of Endotoxin Antagonists. Eur. J. Org. Chem. 28, 4055–4073. Front cover.

Sestito SE, Facchini FA, Morbioli I, Billod JM, Martin-Santamaria S, Casnati A, Sansone F, Peri F.  [2017]. Amphiphilic Guanidinocalixarenes Inhibit Lipopolysaccharide (LPS)- and Lectin-Stimulated Toll-like Receptor 4 (TLR4) Signaling. J. Med. Chem. 2017, 60, 4882–4892. Issue cover.

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