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Conformation of the Macrocyclic Drug Lorlatinib in Polar and Nonpolar Environments: A MD Simulation and NMR Study

[Image: see text] The replica exchange molecular dynamics (REMD) simulation is demonstrated to readily predict the conformations of the macrocyclic drug lorlatinib, as validated by solution NMR studies. In aqueous solution, lorlatinib adopts a conformer identical to its target bound structure. This...

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Detalles Bibliográficos
Autores principales:	Peng, Cheng, Atilaw, Yoseph, Wang, Jinan, Xu, Zhijian, Poongavanam, Vasanthanathan, Shi, Jiye, Kihlberg, Jan, Zhu, Weiliang, Erdélyi, Máté
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2019
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6933765/ https://www.ncbi.nlm.nih.gov/pubmed/31891108 http://dx.doi.org/10.1021/acsomega.9b03797

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