18.8k citations · 35.1k across the 68 of their papers we have counts for
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physics.comp-ph2020★ 998 cited
Pressure control using stochastic cell rescaling
Mattia Bernetti, Giovanni Bussi
Molecular dynamics simulations require barostats to be performed at constant pressure. The usual recipe is to employ the Berendsen barostat first, which displays a first-order volu…
physics.comp-ph2020★ 74 cited
Towards empirical force fields that match experimental observables
Thorben Fröhlking, Mattia Bernetti, Nicola Calonaci +1
Biomolecular force fields have been traditionally derived based on a mixture of reference quantum chemistry data and experimental information obtained on small fragments. However,…