In Silico Generation of Peptides by Replica Exchange Monte Carlo: Docking-Based Optimization of Maltose-Binding-Protein Ligands

• Anna Russo ,

  Contributed equally to this work with: Anna Russo, Pasqualina Liana Scognamiglio

  Affiliations Department of Medical and Biological Sciences, University of Udine, Piazzale Kolbe, Udine, Italy, Department of Medical Biotechnology, University of Siena, Policlinico Le Scotte, Viale Bracci, Siena, Italy

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• Pasqualina Liana Scognamiglio ,

  Contributed equally to this work with: Anna Russo, Pasqualina Liana Scognamiglio

  Affiliation Department of Pharmacy, CIRPEB: Centro Interuniversitario di Ricerca sui Peptidi Bioattivi- University of Naples “Federico II”, DFM-Scarl, Naples, Italy

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• Rolando Pablo Hong Enriquez,

  Affiliation Department of Drug Discovery and Development, Italian Institute of Technology (IIT), Genova, Italy

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• Carlo Santambrogio,

  Affiliation Department of Biotechnology and Biosciences, University of Milano-Bicocca, Piazza della Scienza, Milan, Italy

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• Rita Grandori,

  Affiliation Department of Biotechnology and Biosciences, University of Milano-Bicocca, Piazza della Scienza, Milan, Italy

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• Daniela Marasco ,

  * E-mail: sara.fortuna@uniud.it (SF); daniela.marasco@unina.it (DM)

  Affiliation Department of Pharmacy, CIRPEB: Centro Interuniversitario di Ricerca sui Peptidi Bioattivi- University of Naples “Federico II”, DFM-Scarl, Naples, Italy

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• Antonio Giordano,

  Affiliations Sbarro Institute for Cancer Research and Molecular Medicine & Center for Biotechnology Temple University Philadelphia, Pennsylvania, United States of America, Department of Medicine, Surgery & Neuroscience University of Siena, Strada delle Scotte n. 6, Siena, Italy

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• Giacinto Scoles,

  Affiliations Department of Medical and Biological Sciences, University of Udine, Piazzale Kolbe, Udine, Italy, Department of Biology, Temple University, Philadelphia, Pennsylvania, United States of America

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• Sara Fortuna

  * E-mail: sara.fortuna@uniud.it (SF); daniela.marasco@unina.it (DM)

  Affiliation Department of Medical and Biological Sciences, University of Udine, Piazzale Kolbe, Udine, Italy

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