Now showing items 1-7 of 7

    • Ab initio study of weakly bound halogen complexes: RXa <-PH3 

      Georg, Herbert C.; Fileti, Eudes E. [UNIFESP]; Malaspina, Thaciana [UNIFESP] (Springer, 2013-01-01)
      Ab initio calculations were employed to study the role of ipso carbon hybridization in halogenated compounds RX (R = methyl, phenyl, acetyl, H and X = F, Cl, Br and I) and its interaction with a phosphorus atom, as occurs ...
    • Assessing the interaction between surfactant-like peptides and lipid membranes 

      Malaspina, Thaciana [UNIFESP]; Colherinhas, Guilherme; Outi, Felipe de Oliveira [UNIFESP]; Fileti, Eudes E. [UNIFESP] (Royal Soc Chemistry, 2017)
      Atomistic molecular dynamics simulations were used to study the interaction of AnK peptides (with n = 3, 6 and 9) in contact with two different types of lipid membranes, DPPC and DPPG. PMF calculations and their decomposition ...
    • Hydration peculiarities of graphene oxides with multiple oxidation degrees 

      Paulista Neto, Antenor J.; Chaban, Vitaly V.; Fileti, Eudes E. [UNIFESP] (Royal Soc Chemistry, 2017)
      Hydration properties of graphene oxide (GO) are essential for most of its potential applications. In this work, we employ atomistic molecular dynamics simulations to investigate seven GO compositions with different levels ...
    • Hydration properties of the polyalanines by atomistic molecular dynamics 

      Malaspina, Thaciana [UNIFESP]; Outi, Felipe de Oliveira [UNIFESP]; Colherinhas, Guilherme; Fileti, Eudes E. [UNIFESP] (Elsevier Science Bv, 2017)
      Polyalanine chains have been extensively considered in the context of the development of peptides for self organization of peptide nanostructures. Atomistic molecular dynamics simulations allowed us to analyze the structure ...
    • Prediction of the Hydration Properties of Diamondoids from Free Energy and Potential of Mean Force Calculations 

      Maciel, Cleiton; Malaspina, Thaciana [UNIFESP]; Fileti, Eudes E. [UNIFESP] (Amer Chemical Soc, 2012-11-15)
      Molecular dynamics simulations were used to predict the thermodynamical properties of the hydration process of the adamantane, diamantane, and trimantane, the first three members of the series of diamondoids. Free energy ...
    • The role of water and structure on the generation of reactive oxygen species in peptide/hypericin complexes 

      Souza, Marcia I.; Silva, Emerson R.; Jaques, Ygor M.; Ferreira, Fabio F.; Fileti, Eudes E. [UNIFESP]; Alves, Wendel A. (Wiley-Blackwell, 2014-07-01)
      Hybrid associates formed between peptide assemblies and fluorophores are attractive mainly because of their unique properties for biomedical applications. Recently, we demonstrated that the production of reactive oxygen ...
    • Structural and Photophysical Properties of Peptide Micro/Nanotubes Functionalized with Hypericin 

      Souza, Marcia I.; Jaques, Ygor M.; Andrade, Gislaine P. de; Ribeiro, Anderson O.; Silva, Emerson R. da; Fileti, Eudes E. [UNIFESP]; Avilla, Erick de Souza; Pinheiro, Mauricio V. B.; Krambrock, Klaus; Alves, Wendel A. (Amer Chemical Soc, 2013-03-07)
      Hypericin is a photosensitizer with promising applications in photodynamic therapy (PDT) for cancer and infectious diseases treatments. Herein, we present a basic research study of L-diphenylalanine micro/nanotubes (FF-NTs) ...