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Using Markov models to simulate electron spin resonance spectra from molecular dynamics trajectories

Simulating electron spin resonance (ESR) spectra directly from molecular dynamics simulations of a spin labeled protein necessitates a large number (hundreds or thousands) of relatively long (hundreds of ns) trajectories. To meet this challenge, we explore the possibility of constructing accurate st...

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Bibliografske podrobnosti
Main Authors: Sezer, Deniz, Freed, Jack H., Roux, Benoît
Format: Artigo
Jezik:Inglês
Izdano: 2008
Teme:
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC2562300/
https://ncbi.nlm.nih.gov/pubmed/18698714
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp801608v
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