Simone, AlfonsoDe - Imperial College London - Department of Life Sciences, Biochemistry and Biotechnology

研究领域

Our research focuses on the physical principles underlying functional processes of bio-macromolecules by using integrated approaches of biomolecular NMR experiments and advanced molecular simulations. Our interests range from understanding protein dynamics and interactions to membrane proteins, intrinsically disordered protein states and supramolecular host-guest interactions.

近期论文

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Fusco G, De Simone A, Arosio P, Vendruscolo M, Veglia G, Dobson CMet al., 2016, Structural Ensembles of Membrane-bound alpha-Synuclein Reveal the Molecular Determinants of Synaptic Vesicle Affinity, SCIENTIFIC REPORTS, Vol: 6, ISSN: 2045-2322 Fusco G, Pape T, Stephens AD, Mahou P, Costa AR, Kaminski CF, Schierle GSK, Vendruscolo M, Veglia G, Dobson CM, De Simone Aet al., 2016, Structural basis of synaptic vesicle assembly promoted by alpha-synuclein, NATURE COMMUNICATIONS, Vol: 7, ISSN: 2041-1723 Ruggiero A, Squeglia F, Romano M, Vitagliano L, De Simone A, Berisio Ret al., 2016, The structure of Resuscitation promoting factor B from M. tuberculosis reveals unexpected ubiquitin-like domains, BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS, Vol: 1860, Pages: 445-451, ISSN: 0304-4165 Sanfelice D, Sanz-Hernández M, de Simone A, Bullard B, Pastore Aet al., 2016, Toward Understanding the Molecular Bases of Stretch Activation: A STRUCTURAL COMPARISON OF THE TWO TROPONIN C ISOFORMS OF LETHOCERUS., J Biol Chem, Vol: 291, Pages: 16090-16099 Sanz-Hernandez M, Vostrikov VV, Veglia G, De Simone Aet al., 2016, Accurate Determination of Conformational Transitions in Oligomeric Membrane Proteins, SCIENTIFIC REPORTS, Vol: 6, ISSN: 2045-2322 Taylor JD, Hawthorne WJ, Lo J, Dear A, Jain N, Meisl G, Andreasen M, Fletcher C, Koch M, Darvill N, Scull N, Escalera-Maurer A, Sefer L, Wenman R, Lambert S, Jean J, Xu Y, Turner B, Kazarian SG, Chapman MR, Bubeck D, de Simone A, Knowles TPJ, Matthews SJet al., 2016, Electrostatically-guided inhibition of Curli amyloid nucleation by the CsgC-like family of chaperones, SCIENTIFIC REPORTS, Vol: 6, ISSN: 2045-2322 De Simone A, Aprile FA, Dhulesia A, Dobson CM, Vendruscolo Met al., 2015, Structure of a low-population intermediate state in the release of an enzyme product., Elife, Vol: 4 Granata D, Baftizadeh F, Habchi J, Galvagnion C, De Simone A, Camilloni C, Laio A, Vendruscolo Met al., 2015, The inverted free energy landscape of an intrinsically disordered peptide by simulations and experiments., Sci Rep, Vol: 5 Kukic P, Alvin Leung HT, Bemporad F, Aprile FA, Kumita JR, De Simone A, Camilloni C, Vendruscolo Met al., 2015, Structure and dynamics of the integrin LFA-1 I-domain in the inactive state underlie its inside-out/outside-in signaling and allosteric mechanisms., Structure, Vol: 23, Pages: 745-753 Maione V, Ruggiero A, Russo L, De Simone A, Pedone PV, Malgieri G, Berisio R, Isernia Cet al., 2015, NMR Structure and Dynamics of the Resuscitation Promoting Factor RpfC Catalytic Domain., PLoS One, Vol: 10 Nasica-Labouze J, Nguyen PH, Sterpone F, Berthoumieu O, Buchete N-V, Cote S, De Simone A, Doig AJ, Faller P, Garcia A, Laio A, Li MS, Melchionna S, Mousseau N, Mu Y, Paravastu A, Pasquali S, Rosenman DJ, Strodel B, Tarus B, Viles JH, Zhang T, Wang C, Derreumaux Pet al., 2015, Amyloid beta Protein and Alzheimer's Disease: When Computer Simulations Complement Experimental Studies, CHEMICAL REVIEWS, Vol: 115, Pages: 3518-3563, ISSN: 0009-2665 Newby FN, De Simone A, Yagi-Utsumi M, Salvatella X, Dobson CM, Vendruscolo Met al., 2015, Structure-Free Validation of Residual Dipolar Coupling and Paramagnetic Relaxation Enhancement Measurements of Disordered Proteins., Biochemistry, Vol: 54, Pages: 6876-6886 De Simone A, 2014, Reply to: "Only kinetics can prove conformational selection"., Biophys J, Vol: 107, Pages: 1999-2000 De Simone A, Mote KR, Veglia G, 2014, Structural dynamics and conformational equilibria of SERCA regulatory proteins in membranes by solid-state NMR restrained simulations., Biophys J, Vol: 106, Pages: 2566-2576 Fusco D, Headd JJ, De Simone A, Wang J, Charbonneau Pet al., 2014, Characterizing protein crystal contacts and their role in crystallization: rubredoxin as a case study., Soft Matter, Vol: 10, Pages: 290-302 Fusco G, De Simone A, Gopinath T, Vostrikov V, Vendruscolo M, Dobson CM, Veglia Get al., 2014, Direct observation of the three regions in alpha-synuclein that determine its membrane-bound behaviour, NATURE COMMUNICATIONS, Vol: 5, ISSN: 2041-1723 Krieger JM, Fusco G, Lewitzky M, Simister PC, Marchant J, Camilloni C, Feller SM, De Simone Aet al., 2014, Conformational Recognition of an Intrinsically Disordered Protein, BIOPHYSICAL JOURNAL, Vol: 106, Pages: 1771-1779, ISSN: 0006-3495 Leung HT, Kukic P, Camilloni C, Bemporad F, De Simone A, Aprile FA, Kumita JR, Vendruscolo Met al., 2014, NMR characterization of the conformational fluctuations of the human lymphocyte function-associated antigen-1 I-domain., Protein Sci, Vol: 23, Pages: 1596-1606 Montalvao R, Camilloni C, De Simone A, Vendruscolo Met al., 2014, New opportunities for tensor-free calculations of residual dipolar couplings for the study of protein dynamics., J Biomol NMR, Vol: 58, Pages: 233-238 Sanfelice D, De Simone A, Cavalli A, Faggiano S, Vendruscolo M, Pastore Aet al., 2014, Characterization of the conformational fluctuations in the Josephin domain of ataxin-3., Biophys J, Vol: 107, Pages: 2932-2940