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Density artefacts at interfaces caused by multiple time-step effects in molecular dynamics simulations

Background: Molecular dynamics (MD) simulations have become an important tool to provide insight into molecular processes involving biomolecules such as proteins, DNA, carbohydrates and membranes. As these processes cover a wide range of time scales, multiple time-step integration methods are often...

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Detalhes bibliográficos
Publicado no:F1000Res
Main Authors: Sidler, Dominik, Lehner, Marc, Frasch, Simon, Cristófol-Clough, Michael, Riniker, Sereina
Formato: Artigo
Idioma:Inglês
Publicado em: F1000 Research Limited 2019
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6441880/
https://ncbi.nlm.nih.gov/pubmed/30997032
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.12688/f1000research.16715.3
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