65 citations · 71 across the 7 of their papers we have counts for
3 papers · 1 filter
PHASE: encoding global protein ensembles with local Hamiltonians and all-atom backmapping
Daniele Angioletti, Marco Nobile, Matteo Carli +1
Protein function is governed by conformational ensembles, which can be viewed as high-dimensional probability distributions over molecular conformations. Yet the statistical organi…
The need to implement FAIR principles in biomolecular simulations
Rommie Amaro, Johan Åqvist, Ivet Bahar +125
This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necess…
The free energy landscape of GABA binding to a pentameric ligand-gated ion channel and its disruption by mutations
Federico Comitani, Vittorio Limongelli, Carla Molteni
Pentameric ligand-gated ion channels (pLGICs) of the Cys-loop superfamily are important neuroreceptors that mediate fast synaptic transmission. They are activated by the binding of…