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Relaxation Estimation of RMSD in Molecular Dynamics Immunosimulations

Molecular dynamics simulations have to be sufficiently long to draw reliable conclusions. However, no method exists to prove that a simulation has converged. We suggest the method of “lagged RMSD-analysis” as a tool to judge if an MD simulation has not yet run long enough. The analysis is based on R...

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Autors principals: Schreiner, Wolfgang, Karch, Rudolf, Knapp, Bernhard, Ilieva, Nevena
Format: Artigo
Idioma:Inglês
Publicat: Hindawi Publishing Corporation 2012
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC3457668/
https://ncbi.nlm.nih.gov/pubmed/23019425
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1155/2012/173521
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