Introduction
In this tutorial we will exploit enhanced sampling molecular dynamics (MD), namely metadynamics [1], to improve the sampling of bound-like (holo) conformations of a protein starting from its unbound (apo) one. This
Alessio Atzori, Giuliano Malloci, Francesca Cardamone, Andrea Bosin, Attilio Vittorio Vargiu, Paolo Ruggerone
Molecular Interactions of Carbapenem Antibiotics with the Multidrug Efflux Transporter {AcrB} of Escherichia coli International Journal of Molecular Sciences (2020)
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