Open AccessWell-Tempered Metadynamics Simulations Predict the Structural and Dynamic Properties of a Chiral 24-Atom Macrocycle in Solution
Author(s) -
Riccardo Capelli,
Alexander J. Menke,
Hongjun Pan,
Benjamin G. Janesko,
Eric E. Simanek,
Giovanni M. Pavan
Publication year - 2022
Publication title -
acs omega
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.779
H-Index - 40
ISSN - 2470-1343
DOI - 10.1021/acsomega.2c03536
Subject(s) - metadynamics , conformational isomerism , molecular dynamics , atom (system on chip) , molecule , chemical physics , crystallography , chemistry , computational chemistry , materials science , computer science , organic chemistry , embedded system
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