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cond-mat.soft2004
Study of the Villin Headpiece folding dynamics by combining coarse-grained Monte Carlo evolution and all-atom Molecular Dynamics
Giacomo M. S. De Mori, Giorgio Colombo, Cristian Micheletti
The folding mechanism of the Villin headpiece (HP36) is studied by means of a novel approach which entails an initial coarse-grained Monte Carlo (MC) scheme followed by all-atom mo…
cond-mat.stat-mech2004
Accurate and efficient description of protein vibrational dynamics: comparing molecular dynamics and Gaussian models
Cristian Micheletti, Paolo Carloni, Amos Maritan
Current all-atom potential based molecular dynamics (MD) allow the identification of a protein's functional motions on a wide-range of time-scales, up to few tens of ns. However, f…