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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Detalles Bibliográficos
Autores principales: Sidler, Dominik, Lehner, Marc, Frasch, Simon, Cristófol-Clough, Michael, Riniker, Sereina
Formato: Online Artículo Texto
Lenguaje:English
Publicado: F1000 Research Limited 2019
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6441880/
https://www.ncbi.nlm.nih.gov/pubmed/30997032
http://dx.doi.org/10.12688/f1000research.16715.3

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6441880/
https://www.ncbi.nlm.nih.gov/pubmed/30997032
http://dx.doi.org/10.12688/f1000research.16715.3

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