Now showing items 1-2 of 2

  • A computational study of Neuromedin B 

    Sharma, Parul; Singh, Parvesh; Bisetty, Krishna; Pérez González, Juan Jesús (2011-09-15)
    Article
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    A methodological study has been undertaken to assess the conformational profile of Neuromedin B (NMB) using classical molecular dynamics simulations (MD) and replica exchange molecular dynamics (REMD) simulations under ...
  • Computational study of the free energy landscape of the miniprotein CLN025 in explicit and implicit solvent 

    Rodríguez García, Alejandro; Mokoema, Pol; Corcho Sánchez, Francisco José; Bisetty, Krishna; Pérez González, Juan Jesús (2010-02-17)
    Article
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    The prediction capabilities of atomistic simulations of peptides are hampered by different difficulties, including the reliability of force fields, the treatment of the solvent or the adequate sampling of the conformational ...