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physics.comp-ph2021
Training collective variables for enhanced sampling via neural networks based discriminant analysis
Luigi Bonati
A popular way to accelerate the sampling of rare events in molecular dynamics simulations is to introduce a potential that increases the fluctuations of selected collective variabl…
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.comp-ph2019
Neural networks-based variationally enhanced sampling
Luigi Bonati, Yue-Yu Zhang, Michele Parrinello
Sampling complex free energy surfaces is one of the main challenges of modern atomistic simulation methods. The presence of kinetic bottlenecks in such surfaces often renders a dir…