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Is an Intuitive Convergence Definition of Molecular Dynamics Simulations Solely Based on the Root Mean Square Deviation Possible?

Molecular dynamics is a commonly used technique in computational biology. One key issue of each molecular dynamics simulation is: When does this simulation reach equilibrium state? A widely used way to determine this is the visual and intuitive inspection of root mean square deviation (RMSD) plots o...

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Bibliografski detalji
Glavni autori: Knapp, B., Frantal, S., Cibena, M., Schreiner, W., Bauer, P.
Format: Artigo
Jezik:Inglês
Izdano: Mary Ann Liebert, Inc. 2011
Teme:
Online pristup:https://ncbi.nlm.nih.gov/pmc/articles/PMC3145956/
https://ncbi.nlm.nih.gov/pubmed/21702691
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1089/cmb.2010.0237
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