Well-Tempered Metadynamics Simulations Predict the Structural and Dynamic Properties of a Chiral 24-Atom Macrocycle in Solution

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Authors: R. Capelli, A. J. Menke, H. Pan, B. G. Janesko, E. E. Simanek, G. M. Pavan

Journal title: ACS Omega

Journal number: 7/34

Journal publisher: American Chemical Society

Published year: 2022

Published pages: 30291–30296

DOI identifier: 10.1021/acsomega.2c03536

ISSN: 2470-1343