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Unveiling functional protein motions with picosecond x-ray crystallography and molecular dynamics simulations

A joint analysis of all-atom molecular dynamics (MD) calculations and picosecond time-resolved x-ray structures was performed to gain single-molecule insights into mechanisms of protein function. Ensemble-averaged MD simulations of the L29F mutant of myoglobin after ligand dissociation reproduce the...

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Autors principals: Hummer, Gerhard, Schotte, Friedrich, Anfinrud, Philip A.
Format: Artigo
Idioma:Inglês
Publicat: National Academy of Sciences 2004
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC523450/
https://ncbi.nlm.nih.gov/pubmed/15489270
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0405295101
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