PUMA
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).
 
 
Abstract
(English)
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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