Istituto dei materiali per l'elettronica ed il magnetismo     
Calzolari A., Corni S., Di Felice R., Cicero G., Catellani A. Ab initio simulations of protein surface interactions mediated by water. In: EPS - CMD 22, 2008 - The 22nd General Conference of the Condensed Matter Division of the European Physical Society (Roma (IT), 25 - 28 Agosto 2008).
We present an atomistic study about the thermodynamic stability and dynamical evolution of a hybrid gold-protein interface in the presence of explicit liquid water solution, through a fully ab initio Car-Parrinello molecular dynamics simulation.
Subject Car-Parrinello

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