Identifying Systematic Force Field Errors Using a 3D-RISM Element Counting Correction

Hydration free energies of small molecules are commonly used as benchmarks for solvation models. However, errors in predicting hydration free energies are partially due to the force fields used and not just the solvation model. To address this, we have used the 3D reference interaction site model (3...

Descripción completa

Detalles Bibliográficos
Autores principales: Casillas, Lizet, Grigorian, Vahe M., Luchko, Tyler
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9921782/
https://www.ncbi.nlm.nih.gov/pubmed/36770599
http://dx.doi.org/10.3390/molecules28030925

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9921782/
https://www.ncbi.nlm.nih.gov/pubmed/36770599
http://dx.doi.org/10.3390/molecules28030925

Ejemplares similares