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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Detalhes bibliográficos
Publicado no:Proteins
Main Authors: Aliev, Abil E, Kulke, Martin, Khaneja, Harmeet S, Chudasama, Vijay, Sheppard, Tom D, Lanigan, Rachel M
Formato: Artigo
Idioma:Inglês
Publicado em: BlackWell Publishing Ltd 2014
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Articles
Acesso em linha: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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