Journal Papers
2011
Atypical DNA recognition mechanism used by the EspR virulence regulator of Mycobacterium tuberculosis B. Blasco, M. Stenta, L. Alonso-Sarduy, G. Dietler, M. Dal Peraro, S.T. Cole and F. Pojer Molecular Microbiology, no-no (2011) [ detailed record ] [ full text ]
Dual Chaperone Role of the C-Terminal Propeptide in Folding and Oligomerization of the Pore-Forming Toxin Aerolysin I. Iacovache, M.T. Degiacomi, L. Pernot, S. Ho, M. Schiltz, M. Dal Peraro, V.D. Goot and F. Gisou PLoS Pathogens, 7(7), e1002135 (2011) [ detailed record ] [ full text ]
An introduction to quantum chemical methods applied to drug design M. Stenta and M. Dal Peraro Frontiers in Bioscience, E3(1), 1061-1078 (2011) [ detailed record ] [ full text ]
2010
Computational study of drug binding to the membrane-bound tetrameric M2 peptide bundle from influenza A virus E. Khurana, R.H. Devane, M.D. Peraro and M.L. Klein Biochimica et Biophysica Acta (BBA) - Biomembranes (2010) [ detailed record ] [ full text ]
Length control of the injectisome needle requires only one molecule of Yop secretion protein P (YscP) S. Wagner, M. Stenta, L.C. Metzger, M. Dal Peraro and G.R. Cornelis PNAS, 107(31), 13860-13865 (2010) [ detailed record ] [ full text ]
A nonradial coarse-grained potential for proteins produces naturally stable secondary structure elements D. Alemani, F. Collu, M. Cascella and M. Dal Peraro Journal of Chemical Theory and Computation, 6(1), 315-324 (2010) [ detailed record ] [ full text ]
2009
Molecular dynamics calculations suggest a conduction mechanism for the M2 proton channel from influenza A virus E. Khurana, M. Dal Peraro, R. Devane, S. Vemparala, W.F. Degrado and M.L. Klein Proceedings of the National Academy of Sciences, 106(4), 1069-1074 (2009) [ detailed record ] [ full text ]
Challenges and perspectives in biomolecular simulations: from atomistic picture to multiscale modeling M. Cascella and M. Dal Peraro CHIMIA International Journal for Chemistry, 63(1-2), 14-18 (2009) [ detailed record ] [ full text ]
Unraveling the Catalytic Pathway of Metalloenzyme Farnesyltransferase through QM/MM Computation M.-H. Ho, M. De Vivo, M. Dal Peraro and M.L. Klein Journal of Chemical Theory and Computation, (6), 1657-1666 (2009) [ detailed record ] [ full text ]
Common mechanistic features among metallo-²-lactamases: a computational study of Aeromonas hydrophila CphA enzyme F. Simona, A. Magistrato, M. Dal Peraro, A. Cavalli, A.J. Vila and P. Carloni The Journal of biological chemistry, 284(41), 28164-28171 (2009) [ detailed record ] [ full text ]
The helical content of the YscP molecular ruler determines the length of the Yersinia injectisome S. Wagner, I. Sorg, M. Degiacomi, L. Journet, M. Dal Peraro and G.R. Cornelis Molecular Microbiology, 71(3), 692-701 (2009) [ detailed record ] [ full text ]
2008
Phosphodiester Cleavage in Ribonuclease H Occurs via an Associative Two-Metal-Aided Catalytic Mechanism M. De Vivo, M. Dal Peraro and M.L. Klein Journal of the American Chemical Society, 130(33), 10955–10962 (2008) [ detailed record ] [ full text ]
Topologically based multipolar reconstruction of electrostatic interactions in multiscale simulations of proteins M. Cascella, M.A. Neri, P. Carloni and M. Dal Peraro Journal of Chemical Theory Computation, 4(8), 1378–1385 (2008) [ detailed record ] [ full text ]
Solution NMR structure of a designed metalloprotein and complementary molecular dynamics refinement J.R. Calhoun, W. Liu, K. Spiegel, M. Dal Peraro, M.L. Klein, K.G. Valentine, A.J. Wand and W.F. DeGrado Structure, 16(2), 210-5 (2008) [ detailed record ] [ full text ]
2007
The metallo-beta-lactamase GOB is a mono-Zn(II) enzyme with a novel active site J. Moran-Barrio, J.M. Gonzalez, M.N. Lisa, A.L. Costello, M. Dal Peraro, P. Carloni, B. Bennett, D.L. Tierney, A.S. Limansky, A.M. Viale and A.J. Vila J Biol Chem, 282(25), 18286-93 (2007) [ detailed record ] [ full text ]
Proton shuttles and phosphatase activity in soluble epoxide hydrolase M. De Vivo, B. Ensing, M. Dal Peraro, G.A. Gomez, D.W. Christianson and M.L. Klein J Am Chem Soc, 129(2), 387-94 (2007) [ detailed record ] [ full text ]
Role of zinc content on the catalytic efficiency of B1 metallo beta-lactamases M. Dal Peraro, A.J. Vila, P. Carloni and M.L. Klein J Am Chem Soc, 129(10), 2808-16 (2007) [ detailed record ] [ full text ]
Modeling the charge distribution at metal sites in proteins for molecular dynamics simulations M. Dal Peraro, K. Spiegel, G. Lamoureux, M.D. Vivo, W.F. DeGrado and M.L. Klein J Struct Biol, 157(3), 444-53 (2007) [ detailed record ] [ full text ]
Investigating biological systems using first principles Car-Parrinello molecular dynamics simulations M. Dal Peraro, P. Ruggerone, S. Raugei, F.L. Gervasio and P. Carloni Curr Opin Struc Biol, 17(2), 149-56 (2007) [ detailed record ] [ full text ]
2006
Polarization effects and charge transfer in the KcsA potassium channel D. Bucher, S. Raugei, L. Guidoni, M. Dal Peraro, U. Rothlisberger, P. Carloni and M.L. Klein Biophysical Chemistry, 124(3), 292-301 (2006) [ detailed record ] [ full text ]
2005
Solute-solvent charge transfer in aqueous solution M. Dal Peraro, S. Raugei, P. Carloni and M.L. Klein Chemphyschem, 6(9), 1715-8 (2005) [ detailed record ] [ full text ]
2004
Substrate binding to mononuclear metallo-beta-lactamase from Bacillus cereus M. Dal Peraro, A.J. Vila and P. Carloni Proteins, 54(3), 412-23 (2004) [ detailed record ] [ full text ]
Water-Assisted Reaction Mechanism of Monozinc b-Lactamases M. Dal Peraro, L.I. Llarrull, U. Rothlisberger, A.J. Vila and P. Carloni Journal of the American Chemical Society, 126(39), 12661-12668 (2004) [ detailed record ] [ full text ]
2003
Protonation state of Asp120 in the binuclear active site of the metallo-beta-lactamase from Bacteroides fragilis M. Dal Peraro, A.J. Vila and P. Carloni Inorg Chem, 42(14), 4245-7 (2003) [ detailed record ] [ full text ]
2002
Structural determinants and hydrogen-bond network of the mononuclear zinc(II)-beta-lactamase active site M. Dal Peraro, A.J. Vila and P. Carloni J Biol Inorg Chem, 7(7-8), 704-12 (2002) [ detailed record ] [ full text ]
2001
Ser133 phosphate-KIX interactions in the CREB-CBP complex: an ab initio molecular dynamics study M. Dal Peraro, F. Alber and P. Carloni Eur Biophys J, 30(1), 75-81 (2001) [ detailed record ] [ full text ]
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