Now showing items 1-14 of 14

  • An experimental-computer modeling study of inorganic phosphates surface adsorption on hydroxyapatite particles 

    Rivas Cañas, Manuel; Casanovas Salas, Jordi; Valle Mendoza, Luis Javier del; Bertran Cànovas, Òscar; Revilla López, Guillermo; Turon Dols, Pau; Puiggalí Bellalta, Jordi; Alemán Llansó, Carlos (Royal Society of Chemistry, 2015-01-01)
    Article
    Open Access
    The adsorption of orthophosphate, pyrophosphate, triphosphate and a trisphosphonate onto hydroxyapatite has been examined using experiments and quantum mechanical calculations. Adsorption studies with FTIR and X-ray ...
  • Conformational preferences of proline analogues with a fused benzene ring 

    Warren, Javier G.; Revilla López, Guillermo; Alemán Llansó, Carlos; Jimenez Sanz, Ana Isabel; Cativiela, Carlos; Torras Costa, Juan (2010-09-16)
    Article
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    The intrinsic conformational preferences of indoline-2-carboxylic acid (Inc) and its R-methylated derivative (RMeInc) have been investigated using quantum mechanical calculations. Specifically, the behavior of ...
  • 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; Turon Dols, Pau; Puiggalí Bellalta, Jordi; Alemán Llansó, Carlos; Casas, Maria Teresa (Royal Society of Chemistry, 2014-01-01)
    Article
    Open Access
    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 ...
  • Effects of ring contraction on the conformational preferences of a-substituted proline analogs 

    Revilla López, Guillermo; Warren, Javier G.; Torras Costa, Juan; Jiménez, Ana I.; Cativiela, Carlos; Alemán Llansó, Carlos (2012-03-01)
    Article
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    The structural consequences derived from the incorporation of either a methyl or a phenyl group at the a carbon of proline were recently investigated by quantum mechanical calculations (J Org Chem 2008, 73, 3418). In ...
  • 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
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    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 ...
  • Key building block of photoresponsive biomimetic systems 

    Revilla López, Guillermo; Laurent,, Adele D.; Perpete, Eric A.; Jacquemin, Denis; Torras Costa, Juan; Assfeld, Xavier; Alemán Llansó, Carlos (2011-02-10)
    Article
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    The conformational, electrical, and optical intrinsic properties of L-phenylazophenylalanine (L-PAP), a nonproteinogenic photoresponsive amino acid used to modulate the binding affinity and activity of peptides and ...
  • Mineralization of DNA into nanoparticles of hydroxyapatite 

    Bertran Cànovas, Òscar; Valle Mendoza, Luis Javier del; Revilla López, Guillermo; Chaves Barboza, Gustavo Adolfo; Cardús Andreu, Lluís; Casas Becerra, María Teresa; Casanovas Salas, Jordi; Turon, Pau; Puiggalí Bellalta, Jordi; Alemán Llansó, Carlos (2014-01-07)
    Article
    Open Access
    Encapsulation of DNA into hydroxyapatite (HAp) has been investigated using a rational approach that involves computer simulation and experimental techniques. The temporal evolution of the radial distribution functions ...
  • Modeling biominerals formed by apatites and DNA 

    Revilla López, Guillermo; Casanovas, Jordi; Bertran Cànovas, Òscar; Turon, Pau; Puiggalí Bellalta, Jordi; Alemán Llansó, Carlos (2013-04-08)
    Article
    Open Access
    Different aspects of biominerals formed by apatite and DNA have been investigated using computer modeling tools. Firstly, the structure and stability of biominerals in which DNA molecules are embedded into hydroxyapatite ...
  • NCAD, a database integrating the intrinsic conformational preferences of non-coded amino acids 

    Alemán Llansó, Carlos; Grodzinski, Piotr; Nussinov, Ruth; Revilla López, Guillermo; Torras Costa, Juan; Curcó, David; Casanovas, Jordi; Calaza, Maria Isabel; Zanuy Gomara, David; Jimenez Sanz, Ana Isabel; Cativiela, Carlos (2010-05-10)
    Article
    Open Access
    Peptides and proteins find an ever-increasing number of applications in the biomedical and materials engineering fields. The use of non-proteinogenic amino acids endowed with diverse physicochemical and structural ...
  • Prediction of total resistance coefficients using neural networks 

    Ortigosa Barragán, Inma; Revilla López, Guillermo; García Espinosa, Julio (2009-12)
    Article
    Open Access
    The Holtrop & Mennen method is widely used at the initial design stage of ships for estimating the resistance of the ship (Holtrop and Mennen, 1982). The Holtrop & Mennen method provide a prediction of the total resistance’s ...
  • Self-Assembly of a Designed Amyloid Peptide Containing the Functional Thienylalanine Unit 

    Zanuy Gomara, David; Revilla López, Guillermo; Hamley, I. W.; Brown, Gordon D.A.; Castelletto, V.; Cheng, G.; Venanzi, M.; Caruso, M.; Placidi, E.; Alemán Llansó, Carlos (2010-08-19)
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    The self-assembly of a peptide based on a sequence from the amyloid peptide but incorporating the nonnatural amino acid -2-thienylalanine (2-Thi) has been investigated in aqueous and methanol solutions. The peptide ...
  • Self-assembly of Fmoc-tetrapeptides based on the RGDS cell adhesion motif 

    Alemán Llansó, Carlos; Castelletto, V.; Moulton, C.M.; Cheng, G.; Hamley, I. W.; Hicks, Mathew R.; Rodger, Alison; López Pérez, David Orencio; Revilla López, Guillermo (2011-10-20)
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    Self-assembly in aqueous solution has been investigated for two Fmoc [Fmoc = N-(fluorenyl)-9-methoxycarbonyl] tetrapeptides comprising the RGDS cell adhesion motif from fibronectin or the scrambled sequence GRDS. The ...
  • 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; Turon Dols, Pau; Puiggalí Bellalta, Jordi; Alemán Llansó, Carlos (2015-02-02)
    Article
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    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. ...
  • Synergistic computational-experimental approach to improve ionene polymer-based functional hydrogels 

    Bachl, Jürgen; Zanuy Gomara, David; López Pérez, Daniel Ernesto; Revilla López, Guillermo; Cativiela, Carlos; Alemán Llansó, Carlos; Diaz Diaz, David (2014-08-20)
    Article
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    The manifold applications of ionene-based materials such as hydrogels in daily life, biomedical sciences, and industrial processes are a consequence of their unique physical and chemical properties, which are governed by ...