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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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Bibliografische gegevens
Gepubliceerd in:Nucleic Acids Res
Hoofdauteurs: Chen, Jianzhong, Wang, Xingyu, Pang, Laixue, Zhang, John Z H, Zhu, Tong
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: Oxford University Press 2019
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Online toegang:https://ncbi.nlm.nih.gov/pmc/articles/PMC6649850/
https://ncbi.nlm.nih.gov/pubmed/31173143
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1093/nar/gkz499
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