LongBondEliminator: A Molecular Simulation Tool to Remove Ring Penetrations in Biomolecular Simulation Systems

We develop a workflow, implemented as a plugin to the molecular visualization program VMD, that can fix ring penetrations with minimal user input. LongBondEliminator, detects ring piercing artifacts by the long, strained bonds that are the local minimum energy conformation during minimization for so...

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Detalles Bibliográficos
Autores principales: Sarkar, Daipayan, Kulke, Martin, Vermaas, Josh V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9856086/
https://www.ncbi.nlm.nih.gov/pubmed/36671493
http://dx.doi.org/10.3390/biom13010107

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9856086/
https://www.ncbi.nlm.nih.gov/pubmed/36671493
http://dx.doi.org/10.3390/biom13010107

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