67 citations · 229 across the 9 of their papers we have counts for
9 papers
Deep learning the slow modes for rare events sampling
Luigi Bonati, GiovanniMaria Piccini, Michele Parrinello
The development of enhanced sampling methods has greatly extended the scope of atomistic simulations, allowing long-time phenomena to be studied with accessible computational resou…
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…
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…
A microscopic description of acid-base equilibrium
Emanuele Grifoni, GiovanniMaria Piccini, Michele Parrinello
Acid-base reactions are ubiquitous in nature. Understanding their mechanisms is crucial in many fields, from biochemistry to industrial catalysis. Unfortunately, experiments only g…
Accurate quantum chemical free energies at affordable cost
GiovanniMaria Piccini, Michele Parrinello
Free energy sampling methods allow studying the full dynamics of activated processes. Unfortunately, the affordable accuracy of the potential describing the energy and forces of th…
Finding Efficient Collective Variables: The Case of Crystallization
Yue-Yu Zhang, Haiyang Niu, GiovanniMaria Piccini +2
Several enhanced sampling methods such as umbrella sampling or metadynamics rely on the identification of an appropriate set of collective variables. Recently two methods have been…
Metadynamics with Discriminants: a Tool for Understanding Chemistry
GiovanniMaria Piccini, Dan Mendels, Michele Parrinello
We introduce an extension of a recently published method\cite{Mendels2018} to obtain low-dimensional collective variables for studying multiple states free energy processes in chem…
Folding a Small Protein Using Harmonic Linear Discriminant Analysis
Dan Mendels, Giovannimaria Piccini, Z. Faidon Brotzakis +2
Many processes of scientific importance are characterized by time scales that extend far beyond the reach of standard simulation techniques. To circumvent this impediment a plethor…
Path collective variables without paths
Dan Mendels, GiovanniMaria Piccini, Michele Parrinello
We introduce a method to obtain one-dimensional collective variables for studying rarely occurring transitions between two metastable states separated by a high free energy barrier…