Motional timescale predictions by molecular dynamics simulations: Case study using proline and hydroxyproline sidechain dynamics

We propose a new approach for force field optimizations which aims at reproducing dynamics characteristics using biomolecular MD simulations, in addition to improved prediction of motionally averaged structural properties available from experiment. As the source of experimental data for dynamics fit...

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Vydáno v:Proteins
Hlavní autoři: Aliev, Abil E, Kulke, Martin, Khaneja, Harmeet S, Chudasama, Vijay, Sheppard, Tom D, Lanigan, Rachel M
Médium: Artigo
Jazyk:Inglês
Vydáno: BlackWell Publishing Ltd 2014
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Articles
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC4282583/
https://ncbi.nlm.nih.gov/pubmed/23818175
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/prot.24350
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