Accuracy enhancement in the estimation of molecular hydration free energies by implementing the intramolecular hydrogen bond effects

BACKGROUND: The formation of intramolecular hydrogen bonds (IHBs) may induce the remarkable changes in molecular physicochemical properties. Within the framework of the extended solvent-contact model, we investigate the effect of implementing the IHB interactions on the accuracy in estimating the mo...

Descripción completa

Detalles Bibliográficos
Autores principales: Chung, Kee-Choo, Park, Hwangseo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2015
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4660792/
https://www.ncbi.nlm.nih.gov/pubmed/26613005
http://dx.doi.org/10.1186/s13321-015-0106-2

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4660792/
https://www.ncbi.nlm.nih.gov/pubmed/26613005
http://dx.doi.org/10.1186/s13321-015-0106-2

Ejemplares similares