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Nitric Oxide Dynamics in Truncated Hemoglobin: Docking Sites, Migration Pathways, and Vibrational Spectroscopy from Molecular Dynamics Simulations

Atomistic simulations of nitric oxide (NO) dynamics and migration in the trHbN of Mycobacterium tuberculosis are reported. From extensive molecular dynamics simulations (48 ns in total), the structural and energetic properties of the ligand docking sites in the protein have been characterized and a...

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Detalhes bibliográficos
Main Authors: Mishra, Sabyashachi, Meuwly, Markus
Formato: Artigo
Idioma:Inglês
Publicado em: The Biophysical Society 2009
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2717280/
https://ncbi.nlm.nih.gov/pubmed/19289037
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bpj.2008.11.066
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