Metadynamics simulations of ligands binding to protein surfaces: a novel tool for rational drug design

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Authors: Ke Zuo, Agata Kranjc, Riccardo Capelli, Giulia Rossetti, Rachel Nechushtaic and Paolo Carloni

Journal title: Phys. Chem. Chem. Phys.

Journal number: 2023, 25

Journal publisher: Royal Society of Chemistry

Published year: 2023

Published pages: 13819-13824

DOI identifier: 10.1039/d3cp01388j

ISSN: 1463-9084