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Institute for Research in Biomedicine
Istituto di Ricerca in Biomedicina

Via Vincenzo Vela 6 - CH-6500 Bellinzona
Tel. +41 91 820 0300 - Fax +41 91 820 0302 - info [at] irb [dot] usi [dot] ch

Jacopo Sgrignani, PhD

Computational Structural Biology


Via Vela, 6
6500 Bellinzona, Switzerland

Molecular characterization of a novel class of STAT3 inhibitors
Oxidation State Dependent Conformational Changes of HMGB1 Regulate the Formation of the CXCL12/HMGB1 Heterocomplex
E. Fassi, J. Sgrignani, G. D'Agostino, V. Cecchinato, M. Garofalo, G. Grazioso, M. Uguccioni, A. Cavalli
in Computational and Structural Biology Journal (2019) vol. 17 pp886-894
How phosphorylation influences E1 subunit pyruvate dehydrogenase: A computational study
J. Sgrignani, J. Chen, A. Alimonti, A. Cavalli
in Sci Rep (2018) vol. 8 pp14683
Compartmentalized activities of the pyruvate dehydrogenase complex sustain lipogenesis in prostate cancer
J. Chen, I. Guccini, D. D. Mitri, D. Brina, A. Revandkar, M. Sarti, E. Pasquini, A. Alajati, S. Pinton, M. Losa, G. Civenni, C. V. Catapano, J. Sgrignani, A. Cavalli, R. D'Antuono, J. M. Asara, A. Morandi, P. Chiarugi, S. Crotti, M. Agostini, M. Montopoli, I. Masgras, A. Rasola, R. Garcia-Escudero, N. Delaleu, A. Rinaldi, F. Bertoni, J. Bono, A. Carracedo, A. Alimonti
in Nat Genet (2018) vol. 50 pp219-228
Single or Multiple Access Channels to the CYP450s Active Site? an Answer from Free Energy Simulations of the Human Aromatase Enzyme
A. Magistrato, J. Sgrignani, R. Krause, A. Cavalli
in J Phys Chem Lett (2017) vol. 8 pp2036-2042
Enzymatic and Inhibition Mechanism of Human Aromatase (CYP19A1) Enzyme. A Computational Perspective from QM/MM and Classical Molecular Dynamics Simulations
J. Sgrignani, A. Cavalli, G. Colombo, A. Magistrato
in Mini Rev Med Chem (2016) vol. 16 pp1112-24
Allosteric Modulation of Alpha7 Nicotinic Receptors: Mechanistic Insight through Metadynamics and Essential Dynamics
G. Grazioso, J. Sgrignani, R. Capelli, C. Matera, C. Dallanoce, M. De Amici, A. Cavalli
in J Chem Inf Model (2015) vol. 55 pp2528-39
Molecular Determinants for Unphosphorylated STAT3 Dimerization Determined by Integrative Modeling
J. Sgrignani, S. Olsson, D. Ekonomiuk, D. Genini, R. Krause, C. V. Catapano, A. Cavalli
in Biochemistry (2015) vol. 54 pp5489-501
QM/MM MD Simulations on the Enzymatic Pathway of the Human Flap Endonuclease (hFEN1) Elucidating Common Cleavage Pathways to RNase H Enzymes
J. Sgrignani, A. Magistrato
in ACS Catal. (2015) vol. 5 pp3864-3875
Molecular Dynamics of Biomolecules through Direct Analysis of Dipolar Couplings
S. Olsson, D. Ekonomiuk, J. Sgrignani, A. Cavalli
in J Am Chem Soc (2015) vol. 137 pp6270-8