All Stories

  1. FADB: a food additive molecular database forin silicoscreening in food toxicology

    Article • Food Additives & Contaminants Part A, April 2014, Taylor & Francis

    Pietro Cozzini

  2. Targeting Cystalysin, a Virulence Factor of Treponema denticola‐Supported Periodontitis

    Article • ChemMedChem, March 2014, Wiley

    Pietro Cozzini

  3. Preliminary Hazard Evaluation of Androgen Receptor-Mediated Endocrine-Disrupting Effects of Thioxanthone Metabolites through Structure-Based Molecular Docking

    Article • Chemical Research in Toxicology, January 2014, American Chemical Society (ACS)

    Pietro Cozzini

  4. Unintended consequences? Water molecules at biological and crystallographic protein–protein interfaces

    Article • Computational Biology and Chemistry, December 2013, Elsevier

    Pietro Cozzini

  5. Isozyme-Specific Ligands for O-acetylserine sulfhydrylase, a Novel Antibiotic Target

    Article • PLOS One, October 2013, PLOS

    Pietro Cozzini

  6. Correct Protonation States and Relevant Waters = Better Computational Simulations?

    Article • Current Pharmaceutical Design, May 2013, Bentham Science Publishers

    Pietro Cozzini

  7. CO Rebinding Kinetics and Molecular Dynamics Simulations Highlight Dynamic Regulation of Internal Cavities in Human Cytoglobin

    Article • PLOS One, January 2013, PLOS

    Pietro Cozzini, Professor Martino Bolognesi

  8. Modelling the possible bioactivity of ellagitannin-derived metabolites. In silico tools to evaluate their potential xenoestrogenic behavior

    Article • Food & Function, January 2013, Royal Society of Chemistry

    Pietro Cozzini, Professor Daniele Del Rio

  9. Fine tuning of the active site modulates specificity in the interaction of O-acetylserine sulfhydrylase isozymes with serine acetyltransferase

    Article • Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics, January 2013, Elsevier

    Pietro Cozzini

  10. The Experimental 3D Structure of Nuclear Receptors. A Starting Point for Computational Investigations?

    Article • November 2012, Royal Society of Chemistry

    Pietro Cozzini

  11. In silico approach to evaluate molecular interaction between mycotoxins and the estrogen receptors ligand binding domain: A case study on zearalenone and its metabolites

    Article • Toxicology Letters, October 2012, Elsevier

    Pietro Cozzini

  12. Erratum to Ponassi R, et al. Cell Cycle Volume 7, Issue 20; pp. 3211-24

    Article • Cell Cycle, September 2012, Taylor & Francis

    Pietro Cozzini

  13. Molecular Descriptors for Database Mining. Translating Empirical Chemistry into Mathematics: Tools for QSAR and In Silico Screening Based on the Hydrophobicity of Small Molecules

    Article • June 2012, Royal Society of Chemistry

    Pietro Cozzini

  14. Scoring Functions for Virtual Screening

    Article • March 2012, Bentham Science Publishers

    Pietro Cozzini

  15. A new approach for investigating protein flexibility based on Constraint Logic Programming. The first application in the case of the estrogen receptor

    Article • European Journal of Medicinal Chemistry, March 2012, Elsevier

    Pietro Cozzini

  16. Preface

    Article • January 2012, Royal Society of Chemistry

    Pietro Cozzini

  17. Chemogenomics of pyridoxal 5′-phosphate dependent enzymes

    Article • Journal of Enzyme Inhibition and Medicinal Chemistry, December 2011, Taylor & Francis

    Pietro Cozzini

  18. Bound Water at Protein-Protein Interfaces: Partners, Roles and Hydrophobic Bubbles as a Conserved Motif

    Article • PLOS One, September 2011, PLOS

    Pietro Cozzini

  19. Histidine E7 Dynamics Modulates Ligand Exchange between Distal Pocket and Solvent in AHb1 from Arabidopsis thaliana

    Article • The Journal of Physical Chemistry B, March 2011, American Chemical Society (ACS)

    Pietro Cozzini

  20. Induced Fit Simulations on Nuclear Receptors

    Article • Current Topics in Medicinal Chemistry, January 2011, Bentham Science Publishers

    Pietro Cozzini

  21. Editorial [Hot topic: Applying Induced Fit in Drug Discovery: Square Pegs and Round Holes? (Guest Editors: Francesca Spyrakis, Pietro Cozzini, Aurijit Sarkar and Glen E. Kellogg)]

    Article • Current Topics in Medicinal Chemistry, January 2011, Bentham Science Publishers

    Pietro Cozzini

  22. Docking and Scoring in Drug Discovery

    Article • September 2010, Wiley

    Pietro Cozzini

  23. Structural Plasticity and Functional Implications of Internal Cavities in Distal Mutants of Type 1 Non-Symbiotic Hemoglobin AHb1 fromArabidopsis thaliana

    Article • The Journal of Physical Chemistry B, December 2009, American Chemical Society (ACS)

    Pietro Cozzini

  24. Design of O-Acetylserine Sulfhydrylase Inhibitors by Mimicking Nature

    Article • Journal of Medicinal Chemistry, November 2009, American Chemical Society (ACS)

    Pietro Cozzini

  25. How Computational Methods Try to Disclose the Estrogen Receptor Secrecy - Modeling the Flexibility

    Article • Current Medicinal Chemistry, August 2009, Bentham Science Publishers

    Pietro Cozzini

  26. ChemInform Abstract: Target Flexibility: An Emerging Consideration in Drug Discovery and Design

    Article • ChemInform, December 2008, Wiley

    Pietro Cozzini

  27. Identification of Xenoestrogens in Food Additives by an Integrated in Silico and in Vitro Approach

    Article • Chemical Research in Toxicology, December 2008, American Chemical Society (ACS)

    Pietro Cozzini

  28. Mycotoxin Detection Plays “Cops and Robbers”: Cyclodextrin Chemosensors as Specialized Police?

    Article • International Journal of Molecular Sciences, December 2008, MDPI AG

    Pietro Cozzini

  29. A novel Bim-BH3-derived Bcl-XL inhibitor: Biochemical characterization, in vitro, in vivo and ex-vivo anti-leukemic activity

    Article • Cell Cycle, October 2008, Taylor & Francis

    Pietro Cozzini

  30. Target Flexibility: An Emerging Consideration in Drug Discovery and Design

    Article • Journal of Medicinal Chemistry, September 2008, American Chemical Society (ACS)

    Pietro Cozzini, Prof. Garrett M. Morris

  31. Energy‐based prediction of amino acid‐nucleotide base recognition

    Article • Journal of Computational Chemistry, June 2008, Wiley

    Pietro Cozzini, Professor Saverio Alberti

  32. Theoretical Calculations of the Catalytic Triad in Short-Chain Alcohol Dehydrogenases/Reductases

    Article • Biophysical Journal, February 2008, Elsevier

    Pietro Cozzini

  33. Robust Classification of “Relevant” Water Molecules in Putative Protein Binding Sites

    Article • Journal of Medicinal Chemistry, January 2008, American Chemical Society (ACS)

    Pietro Cozzini

  34. Complexity in Modeling and Understanding Protonation States: Computational Titration of HIV‐1‐Protease–Inhibitor Complexes

    Article • Chemistry & Biodiversity, November 2007, Wiley

    Pietro Cozzini

  35. Explaining cyclodextrin–mycotoxin interactions using a ‘natural’ force field

    Article • Bioorganic & Medicinal Chemistry, July 2007, Elsevier

    Pietro Cozzini

  36. The consequences of scoring docked ligand conformations using free energy correlations

    Article • European Journal of Medicinal Chemistry, July 2007, Elsevier

    Pietro Cozzini

  37. Molecular modeling of binding between amidinobenzisothiazoles, with antidegenerative activity on cartilage, and matrix metalloproteinase-3

    Article • Bioorganic & Medicinal Chemistry, February 2007, Elsevier

    Pietro Cozzini

  38. Allosteric communication between alpha and beta subunits of tryptophan synthase: Modelling the open-closed transition of the alpha subunit

    Article • Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics, June 2006, Elsevier

    Pietro Cozzini

  39. Tools for building a comprehensive modeling system for virtual screening under real biological conditions: The Computational Titration algorithm

    Article • Journal of Molecular Graphics and Modelling, May 2006, Elsevier

    Pietro Cozzini

  40. Mapping the Energetics of Water–Protein and Water–Ligand Interactions with the “Natural” HINT Forcefield: Predictive Tools for Characterizing the Roles of Water in Biomolecules

    Article • Journal of Molecular Biology, April 2006, Elsevier

    Pietro Cozzini

  41. Water: How to evaluate its contribution in protein–ligand interactions

    Article • International Journal of Quantum Chemistry, September 2005, Wiley

    Pietro Cozzini

  42. Free Energy of Ligand Binding to Protein: Evaluation of the Contribution of Water Molecules by Computational Methods

    Article • Current Medicinal Chemistry, December 2004, Bentham Science Publishers

    Pietro Cozzini

  43. Computational Titration Analysis of a Multiprotic HIV-1 Protease−Ligand Complex

    Article • Journal of the American Chemical Society, September 2004, American Chemical Society (ACS)

    Pietro Cozzini

  44. Simple, Intuitive Calculations of Free Energy of Binding for Protein−Ligand Complexes. 3. The Free Energy Contribution of Structural Water Molecules in HIV-1 Protease Complexes

    Article • Journal of Medicinal Chemistry, July 2004, American Chemical Society (ACS)

    Pietro Cozzini

  45. Getting it right: modeling of pH, solvent and “nearly” everything else in virtual screening of biological targets

    Article • Journal of Molecular Graphics and Modelling, July 2004, Elsevier

    Pietro Cozzini

  46. Simple, Intuitive Calculations of Free Energy of Binding for Protein−Ligand Complexes. 2. Computational Titration and pH Effects in Molecular Models of Neuraminidase−Inhibitor Complexes

    Article • Journal of Medicinal Chemistry, September 2003, American Chemical Society (ACS)

    Pietro Cozzini

  47. Hydrazones of 1,2-benzisothiazole hydrazides: synthesis, antimicrobial activity and QSAR investigations

    Article • European Journal of Medicinal Chemistry, July 2002, Elsevier

    Pietro Cozzini

  48. Simple, Intuitive Calculations of Free Energy of Binding for Protein−Ligand Complexes. 1. Models without Explicit Constrained Water

    Article • Journal of Medicinal Chemistry, May 2002, American Chemical Society (ACS)

    Pietro Cozzini

  49. ChemInform Abstract: Synthesis and Properties of Upper Rim C‐Linked Peptidocalix[4]arenes.

    Article • ChemInform, February 2002, Wiley

    Pietro Cozzini, Professor Alessandro Casnati

  50. Self-Assembly and Anion Encapsulation Properties of Cavitand-Based Coordination Cages

    Article • Journal of the American Chemical Society, July 2001, American Chemical Society (ACS)

    Pietro Cozzini

  51. ChemInform Abstract: Database of C‐Glycosylporphyrins in Web Fashion.

    Article • ChemInform, January 2001, Wiley

    Pietro Cozzini

  52. HINT predictive analysis of binding between retinol binding protein and hydrophobic ligands

    Article • Bioorganic & Medicinal Chemistry Letters, September 2000, Elsevier

    Pietro Cozzini

  53. Novel allosteric effectors of the tryptophan synthase α2β2 complex identified by computer-assisted molecular modeling

    Article • Biochimica et Biophysica Acta (BBA) - Protein Structure and Molecular Enzymology, February 2000, Elsevier

    Pietro Cozzini

  54. Unusual coordination mode of a 2-pyridyl ketone oxime ligand in bis(4-butylphenyl 2-pyridyl ketone oximate)palladium(II)

    Article • Inorganica Chimica Acta, February 1999, Elsevier

    Pietro Cozzini

  55. Synthesis, characterisation and conformational studies of lipophilic, amphiphilic and water-soluble C-glyco-conjugated porphyrins

    Article • Tetrahedron, July 1998, Elsevier

    Pietro Cozzini

  56. Nitrenium Ions. Part 3.1 Acid-catalyzed Reactions of 2-tert-Butylindole with Nitrosoarenes. Crystal Structures of 2-tert-Butyl-3-p-tolylimino-3H-indole and 3-tert-Butyl-3-p-tolylamino-1,3-dihydroindol-2-one†

    Article • Journal of Chemical Research Synopses, January 1998, Royal Society of Chemistry

    Pietro Cozzini

  57. Ligand behaviour and reactivity of phenyl 2-pyridyl ketone azine. Structures of two polymorphic forms of the azine and a copper complex of the 3-phenyltriazolo[1,5-a]pyridine *

    Article • Journal of the Chemical Society Dalton Transactions, January 1998, Royal Society of Chemistry

    Pietro Cozzini

  58. Nitrenium ions. Part 4.1 Reactivity and crystal structure of 1-methyl-2-phenyl-3-N-benzoyloxyindole iminium perchlorate and reactivity of N,N-dimethylamino-p-N-benzoyloxyaniline nitrenium chloride with 2-phenylindole

    Article • Journal of the Chemical Society Perkin Transactions 2, January 1998, Royal Society of Chemistry

    Pietro Cozzini

  59. Structure of 3-amino-4,5-dihydropyrazoles in acid media: X-ray structure of 3-amino-1-phenyl-4,5-dihydropyrazol-2-ium picrate and the origin of broad signals in 1H NMR spectroscopy

    Article • Journal of the Chemical Society Perkin Transactions 2, January 1995, Royal Society of Chemistry

    Pietro Cozzini

  60. Conformational analysis of 1,2:5,6:9,10-tribenzocyclododeca-1,5,9-triene by proton NMR at 173 K

    Article • The Journal of Organic Chemistry, November 1992, American Chemical Society (ACS)

    Pietro Cozzini

  61. The molecular structure of 6, 8, 6 and related systems

    Article • Journal of the Chemical Society Perkin Transactions 2, January 1992, Royal Society of Chemistry

    Pietro Cozzini