84 citations · 212 across the 5 of their papers we have counts for
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physics.comp-ph2020
The role of water in host-guest interaction
Valerio Rizzi, Luigi Bonati, Narjes Ansari +1
One of the main applications of atomistic computer simulations is the calculation of ligand binding energies. The accuracy of these calculations depends on the force field quality…
physics.chem-ph2020
Data-Driven Collective Variables for Enhanced Sampling
Luigi Bonati, Valerio Rizzi, Michele Parrinello
Designing an appropriate set of collective variables is crucial to the success of several enhanced sampling methods. Here we focus on how to obtain such variables from information…