Sgrignani Jacopo, PhD

Publications

• How Computational Chemistry and Drug Delivery Techniques Can Support the Development of New Anticancer Drugs
  Garofalo, M. Grazioso, G. Cavalli, A.
  in Molecules (2020) Vol.25 pppii: E1756
  
• Endoplasmic Reticulum and Lysosomal Quality Control of Four Nonsense Mutants of Iduronate 2-Sulfatase Linked to Hunter’s Syndrome
  Marazza, A. Galli, C. Fasana, E. Burda, P. Fassi, E. M. A. Baumgartner, M. Cavalli, A. Molinari, M.
  in DNA Cell Biol (2020) Vol.39 pp226-234
  
• Zinc(ii)-mediated diastereoselective Passerini reactions of biocatalytically desymmetrised renewable inputs
  Moni, L. Banfi, L. Cartagenova, D. Lambruschini, C. Martino, E. Orru, R. V. A. Ruijter, E. Saya, J. M. Sgrignani, J. Riva, R.
  in Organic Chemistry Frontiers (2019) Vol. pp
  
• Oxidation State Dependent Conformational Changes of HMGB1 Regulate the Formation of the CXCL12/HMGB1 Heterocomplex
  Fassi, E. M. A. Sgrignani, J. D'Agostino, G. Garofalo, M. Grazioso, G. Uguccioni, M. Cavalli, A.
  in Comput Struct Biotechnol J (2019) Vol.17 pp886-894
  
• How phosphorylation influences E1 subunit pyruvate dehydrogenase: A computational study
  Sgrignani, J. Chen, J. Alimonti, A.
  in Sci Rep (2018) Vol.8 pp14683
  
• Single or Multiple Access Channels to the CYP450s Active Site? an Answer from Free Energy Simulations of the Human Aromatase Enzyme
  Magistrato, A. Sgrignani, J. Krause, R.
  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
  Sgrignani, J. Cavalli, A. Colombo, G.
  in Mini Rev Med Chem (2016) Vol.16 pp1112-24
  
• Allosteric Modulation of Alpha7 Nicotinic Receptors: Mechanistic Insight through Metadynamics and Essential Dynamics
  Grazioso, G. Sgrignani, J. Capelli, R. Dallanoce, C. De Amici, M. Cavalli, A.
  in J Chem Inf Model (2015) Vol.55 pp2528-39
  
• Molecular Determinants for Unphosphorylated STAT3 Dimerization Determined by Integrative Modeling
  Sgrignani, J. Olsson, S. Ekonomiuk, D. Krause, R. Catapano, C. V. Cavalli, A.
  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
  Sgrignani, J. Magistrato, A.
  in ACS Catal. (2015) Vol.5 pp3864-3875
  
• Molecular Dynamics of Biomolecules through Direct Analysis of Dipolar Couplings
  Olsson, S. Ekonomiuk, D. Sgrignani, J.
  in J Am Chem Soc (2015) Vol.137 pp6270-8
  
• Compartmentalized activities of the pyruvate dehydrogenase complex sustain lipogenesis in prostate cancer
  Chen, J. Guccini, I. Mitri, D. D. Revandkar, A. Sarti, M. Pasquini, E. Alajati, A. Pinton, S. Losa, M. Civenni, G. Catapano, C. V. Sgrignani, J. Cavalli, A. D'Antuono, R. Asara, J. M. Morandi, A. Chiarugi, P. Crotti, S. Agostini, M. Montopoli, M. Masgras, I. Rasola, A. Garcia-Escudero, R. Delaleu, N. Rinaldi, A. Bertoni, F. Bono, J. Carracedo, A. Alimonti, A.
  in Nat Genet (2015) Vol.50 pp219-228