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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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| Publicado no: | ACS Omega |
|---|---|
| Main Authors: | , , , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical
Society
2019
|
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6933765/ https://ncbi.nlm.nih.gov/pubmed/31891108 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.9b03797 |
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