Exploració per tema "MOLECULAR-DYNAMICS"

Ara es mostren els items 1-7 de 7

    • Atomic scale insights into urea–peptide interactions in solution 

      Steinke, Nicola; Gillams, Richard J.; Pardo Soto, Luis Carlos; Lorenz, Christian D.; McLain, Sylvia E. (2016-02-07)
      Article
      Accés obert
      The mechanism by which proteins are denatured by urea is still not well understood, especially on the atomic scale where these interactions occur in vivo. In this study, the structure of the peptide GPG has been investigated ...

    • Br diffusion in molten NaBr explored by coherent quasielastic neutron scattering 

      Demmel, F; Alcaraz Sendra, Olga; Trullàs Simó, Joaquim (AMER PHYSICAL SOC, 2016-04-12)
      Article
      Accés obert
      Molten sodium bromide has been investigated by quasielastic neutron scattering focusing on the wave vector range around the first structure factor peak. The linewidth of the scattering function shows a narrowing around the ...

    • DNA adsorbed on hydroxyapatite surfaces 

      Valle Mendoza, Luis Javier del; Bertran Cànovas, Òscar; Chaves Barboza, Gustavo Adolfo; Revilla López, Guillermo; Rivas Cañas, Manuel; Casanovas Muñoz, Jordi; Turón Dols, Pau; Puiggalí Bellalta, Jordi; Alemán Llansó, Carlos; Casas, Maria Teresa (Royal Society of Chemistry, 2014-01-01)
      Article
      Accés obert
      Hydroxyapatite (HAp) particles with very different surface charges and compositions (i.e. different Ca/P and CO32-/PO43- ratios) have been obtained by varying the experimental conditions used during the chemical precipitation ...

    • Engineering strategy to improve peptide analogs: from structure-based computational design to tumor homing 

      Zanuy Gomara, David; Sayago García, Francisco Javier; Revilla López, Guillermo; Ballano Ballano, María Gema; Agemy, Lilach; Kotamraju, Venkata Ramana; Jimenez, Ana I.; Cativiela, Carlos; Nussinov, Ruth; Sawvel, April M.; Ruoslahti, Erkki; Stucky, Galen; Alemán Llansó, Carlos (2013-01)
      Article
      Accés restringit per política de l'editorial
      We present a chemical strategy to engineer analogs of the tumor-homing peptide CREKA (Cys-Arg- Glu-Lys-Ala), which binds to fibrin and fibrin-associated clotted plasma proteins in tumor vessels (Simberg et al. in Proc ...

    • Internal organization of macromonomers and dendronized polymers based on thiophene dendrons 

      Cordova Mateo, Esther; Bertran Cànovas, Òscar; Alemán Llansó, Carlos; Schlüter, A. Dieter; Kroeger, Matin (2015-01-01)
      Article
      Accés obert
      The internal organization of macromonomers (MGs) consisting of all-thiophene dendrons of generation g = 2 and 3 attached to a phenyl core, as well as of the dendronized polymers resulting from polymerization of these ...

    • Synergistic approach to elucidate the incorporation of magnesium ions into hydroxyapatite 

      Bertran Cànovas, Òscar; Valle Mendoza, Luis Javier del; Revilla López, Guillermo; Rivas Cañas, Manuel; Chaves Barboza, Gustavo Adolfo; Casas Becerra, María Teresa; Casanovas Salas, Jordi; Turón Dols, Pau; Puiggalí Bellalta, Jordi; Alemán Llansó, Carlos (2015-02-02)
      Article
      Accés restringit per política de l'editorial
      Although the content of Mg2+ in hard tissues is very low (typically 1.5wt%), its incorporation into synthetic hydroxyapatite (HAp) particles and its role in the mineral's properties are still subject of intensive debate. ...

    • Tracking energy transfer from excited to accepting modes : application to water bend vibrational relaxation 

      Rey Oriol, Rosendo; Hynes, James T. (2012)
      Article
      Accés obert
      We extend, via a reformulation in terms of Poisson brackets, the method developed previously (Rey et al., J. Phys. Chem. A, 2009, 113, 8949) allowing analysis of the pathways of an excited molecule's ultrafast vibrational ...