52 publications found

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  • 2019
    Genna V. , Marcia M. , *De Vivo M.iit

    A Transient and Flexible Cation−π Interaction Promotes Hydrolysis of Nucleic Acids in DNA and RNA Nucleases

    Journal of the American Chemical Society
    Article
  • 2019
    Riccardi L.iit , De Biasi F. , De Vivo M.iit , Burgi T. , Rastrelli F. , Salassa G.

    Dynamic origin of chirality transfer between chiral surface and achiral ligand in Au38 clusters

    ACS Nano, vol. 13, (no. 6), pp. 7127-7134
    Article
  • 2019
    Sun X. , Riccardi L.iit , De Biasi F. , Rastrelli F. , De Vivo M.iit , Mancin F.

    Molecular-Dynamics-Simulation-Directed Rational Design of Nanoreceptors with Targeted Affinity

    Angewandte Chemie - International Edition, vol. 58, (no. 23), pp. 7702-7707
    Article
  • 2019
    Franco-Ulloa S.iit , Riccardi L.iit , Rimembrana F.iit , Pini M.iit , *De Vivo M.iit

    NanoModeler: A Webserver for Molecular Simulations and Engineering of Nanoparticles

    Journal of Chemical Theory and Computation, vol. 15, (no. 3), pp. 2022-2032
    Article
  • 2019
    Kuriappan J.A.iit , Osheroff N. , *De Vivo M.iit

    Smoothed Potential MD Simulations for Dissociation Kinetics of Etoposide to Unravel Isoform Specificity in Targeting Human Topoisomerase II

    Journal of Chemical Information and Modeling, vol. 59, (no. 9), pp. 4007-4017
    Article
  • 2019
    Vanni S. , Riccardi L.iit , Palermo G. , *De Vivo M.iit

    Structure and Dynamics of the Acyl Chains in the Membrane Trafficking and Enzymatic Processing of Lipids

    Accounts of Chemical Research, vol. 52, (no. 11), pp. 3087-3096
    Article
  • 2018
    Hjortness M.K. , Riccardi L.iit , Hongdusit A. , Ruppe A. , Zhao M. , Kim E.Y. , Zwart P.H. , Sankaran B. , Arthanari H. , Sousa M.C. , De Vivo M.iit , Fox J.M.

    Abietane-Type Diterpenoids Inhibit Protein Tyrosine Phosphatases by Stabilizing an Inactive Enzyme Conformation

    Biochemistry, vol. 57, (no. 40), pp. 5886-5896
    Article
  • 2018
    Genna V.iit , Carloni P. , *De Vivo M.iit

    A Strategically Located Arg/Lys Residue Promotes Correct Base Paring during Nucleic Acid Biosynthesis in Polymerases

    Journal of the American Chemical Society, vol. 140, (no. 9), pp. 3312-3321
    Article
  • 2018
    Hjortness M.K. , Riccardi L.iit , Hongdusit A. , Zwart P.H. , Sankaran B. , De Vivo M.iit , Fox J.M.

    Evolutionarily Conserved Allosteric Communication in Protein Tyrosine Phosphatases

    Biochemistry, vol. 57, (no. 45), pp. 6443-6451
    Article
  • 2018
    Riccardi L.iit , Genna V.iit , *De Vivo M.iit

    Metal–ligand interactions in drug design

    Nature Reviews Chemistry, vol. 2, (no. 7), pp. 100-112
    Article
  • 2018
    Franco-Ulloa S.iit , La Sala G.iit , Miscione G.P. , *De Vivo M.iit

    Novel bacterial topoisomerase inhibitors exploit Asp83 and the intrinsic flexibility of the DNA gyrase binding site

    International Journal of Molecular Sciences, vol. 19, (no. 2)
    Article
  • 2018
    Ortega J.A.iit , Riccardi L.iit , Minniti E.iit , Borgogno M.iit , Arencibia J.M.iit , Greco M.L. , Minarini A. , Sissi C. , *De Vivo M.iit

    Pharmacophore Hybridization to Discover Novel Topoisomerase II Poisons with Promising Antiproliferative Activity

    Journal of Medicinal Chemistry, vol. 61, (no. 3), pp. 1375-1379
    Article
  • 2018
    Oviatt A.A. , Kuriappan J.A.iit , Minniti E.iit , Vann K.R. , Onuorah P. , Minarini A. , *De Vivo M.iit , Osheroff N.

    Polyamine-containing etoposide derivatives as poisons of human type II topoisomerases: Differential effects on topoisomerase IIα and IIβ

    Bioorganic and Medicinal Chemistry Letters, vol. 28, (no. 17), pp. 2961-2968
    Article
  • 2018
    Genna V.iit , Colombo M. , *De Vivo M.iit , Marcia M.

    Second-Shell Basic Residues Expand the Two-Metal-Ion Architecture of DNA and RNA Processing Enzymes

    Structure, vol. 26, (no. 1), pp. 40-50.e2
    Article
  • 2018
    Genna V.iit , Donati E.iit , *De Vivo M.iit

    The Catalytic Mechanism of DNA and RNA Polymerases

    ACS Catalysis, vol. 8, (no. 12), pp. 11103-11118
    Article
  • 2017
    La Sala G.iit , Decherchi S.iit , *De Vivo M.iit , *Rocchia W.iit

    Allosteric Communication Networks in Proteins Revealed through Pocket Crosstalk Analysis

    ACS Central Science, vol. 3, (no. 9), pp. 949-960
    Article
  • 2017
    Dreyer J. , Brancato G. , Ippoliti E. , Genna V.iit , De Vivo M.iit , Carloni P. , Rothlisberger U.

    Chapter 9: First Principles Methods in Biology: From Continuum Models to Hybrid Ab initio Quantum Mechanics/Molecular Mechanics

    RSC Theoretical and Computational Chemistry Series, vol. 2017-January, (no. 9), pp. 294-339
    Book Chapter
  • 2017
    *Riccardi L.iit , Arencibia J.M.iit , Bono L.iit , *Armirotti A.iit , *Girotto S.iit , *De Vivo M.iit

    Lid domain plasticity and lipid flexibility modulate enzyme specificity in human monoacylglycerol lipase

    Biochimica et Biophysica Acta - Molecular and Cell Biology of Lipids, vol. 1862, (no. 5), pp. 441-451
    Article
  • 2017
    *De Vivo M.iit , Masetti M. , Rossetti G.

    Molecular modelling and simulations applied to challenging drug discovery targets

    Computational Tools for Chemical Biology, Publisher: Royal Society of Chemistry
    Book Chapter
  • 2017
    Riccardi L.iit , Gabrielli L. , Sun X. , De Biasi F. , Rastrelli F. , Mancin F. , *De Vivo M.iit

    Nanoparticle-Based Receptors Mimic Protein-Ligand Recognition

    Chem, vol. 3, (no. 1), pp. 92-109
    Article

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