18.8k citations · 40.6k across the 108 of their papers we have counts for
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Gaussian Mixture Based Enhanced Sampling
Jayashrita Debnath, Michele Parrinello
Many processes in chemistry and physics take place on timescales that cannot be explored using standard molecular dynamics simulations. This renders the use of enhanced sampling ma…
Kinetics of aqueous media reactions via ab initio enhanced molecular dynamics: the case of urea decomposition
Daniela Polino, Michele Parrinello
Aqueous solutions provide a medium for many important reactions in chemical synthesis, industrial processes, environmental chemistry, and biological functions. It is an accepted fa…
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…
Exhaustive Search of Ligand Binding Pathways via Volume-based Metadynamics
Riccardo Capelli, Paolo Carloni, Michele Parrinello
Determining the complete set of ligands' binding/unbinding pathways is important for drug discovery and to rationally interpret mutation data. Here we have developed a metadynamics…
Naphthalene crystal shape prediction from molecular dynamics simulations
Zoran Bjelobrk, Pablo M. Piaggi, Thilo Weber +3
We used molecular dynamics simulations to predict the steady state crystal shape of naphthalene grown from ethanol solution. The simulations were performed at constant supersaturat…
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…