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Effect of mutations on binding of ligands to guanine riboswitch probed by free energy perturbation and molecular dynamics simulations

Riboswitches can regulate gene expression by direct and specific interactions with ligands and have recently attracted interest as potential drug targets for antibacterial. In this work, molecular dynamics (MD) simulations, free energy perturbation (FEP) and molecular mechanics generalized Born surf...

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Detalles Bibliográficos
Autores principales:	Chen, Jianzhong, Wang, Xingyu, Pang, Laixue, Zhang, John Z H, Zhu, Tong
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Oxford University Press 2019
Materias:	Computational Biology
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6649850/ https://www.ncbi.nlm.nih.gov/pubmed/31173143 http://dx.doi.org/10.1093/nar/gkz499

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