First Principles Molecular Dynamics Simulation of Solution
نویسندگان
چکیده
We summarize the preliminary results concerning the hydration structure of trivalent rare-earth ions and the charge localization process in DNA fibers obtained during this fiscal year using a first principles molecular dynamics approach. In the first case, we demonstrated that the free energy surface obtained using the metadynamics based on the Car-Parrinello molecular dynamics for the hydration of Y and La captures the characteristics of the hydration of the trivalent rare-earth ions belonging to the different groups. In the second project, instead, we have shown how a proton-coupled mechanism is able to enhance the charge localization on guanine (G) bases with respect to the localization induced by simple thermal fluctuations, providing support to experiments.
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