Exploració per autor "Curutchet, C."

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    • Towards accurate solvation free energies of large biological systems 

      Romero, S.; Luque, F. J.; Barril, X.; Lipparini, F.; Mennucci, B.; Curutchet, C. (Barcelona Supercomputing Center, 2015-05-05)
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      Continuum solvation models like PCM or COSMO are the standard tool to calculate solvation free energies in a quantum level, but have been typically limited to small biological molecules due to its large computational cost. ...