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Quasiharmonic analysis of protein energy landscapes from pressure-temperature molecular dynamics simulations

Positional fluctuations of an atom in a protein can be described as motion in an effective local energy minimum created by the surrounding protein atoms. The dependence of atomic fluctuations on both temperature (T) and pressure (P) has been used to probe the nature of these minima, which are genera...

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Pubblicato in:J Chem Phys
Autori principali: Rodgers, Jocelyn M., Hemley, Russell J., Ichiye, Toshiko
Natura: Artigo
Lingua:Inglês
Pubblicazione: AIP Publishing LLC 2017
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC5942443/
https://ncbi.nlm.nih.gov/pubmed/28964004
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.5003823
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