Numerical calculation of protein-ligand binding rates through solution of the Smoluchowski equation using smoothed particle hydrodynamics

BACKGROUND: The calculation of diffusion-controlled ligand binding rates is important for understanding enzyme mechanisms as well as designing enzyme inhibitors. METHODS: We demonstrate the accuracy and effectiveness of a Lagrangian particle-based method, smoothed particle hydrodynamics (SPH), to st...

Descripción completa

Detalles Bibliográficos
Autores principales: Pan, Wenxiao, Daily, Michael, Baker, Nathan A
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BioMed Central 2015
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4438506/
https://www.ncbi.nlm.nih.gov/pubmed/25995835
http://dx.doi.org/10.1186/s13628-015-0021-y

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4438506/
https://www.ncbi.nlm.nih.gov/pubmed/25995835
http://dx.doi.org/10.1186/s13628-015-0021-y

Ejemplares similares