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cond-mat.soft2020
Tautomeric equilibrium in condensed phases
Emanuele Grifoni, GiovanniMaria Piccini, Michele Parrinello
We present an ab initio molecular dynamics (MD) investigation of the tautomeric equilibrium for aqueous solutions of glycine and acetone at realistic experimental conditions. Metad…
physics.chem-ph2020★ 27 cited
The Reaction Mechanism of the Azide-Alkyne Huisgen Cycloaddition
Martina Danese, Marta Bon, GiovanniMaria Piccini +1
The azide-alkyne Huisgen cycloaddition has a key role in click chemistry and configures as powerful tool in pharmaceutical and medicinal chemistry. Although this reaction has alrea…