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How to Determine Accurate Conformational Ensembles by Metadynamics Metainference: A Chignolin Study Case

The reliability and usefulness of molecular dynamics simulations of equilibrium processes rests on their statistical precision and their capability to generate conformational ensembles in agreement with available experimental knowledge. Metadynamics Metainference (M&M), coupling molecular dynami...

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Bibliografiske detaljer
Udgivet i:Front Mol Biosci
Main Authors: Paissoni, Cristina, Camilloni, Carlo
Format: Artigo
Sprog:Inglês
Udgivet: Frontiers Media S.A. 2021
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC8187852/
https://ncbi.nlm.nih.gov/pubmed/34124166
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fmolb.2021.694130
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