Accurate determination of solvation free energies of neutral organic compounds from first principles

The main goal of molecular simulation is to accurately predict experimental observables of molecular systems. Another long-standing goal is to devise models for arbitrary neutral organic molecules with little or no reliance on experimental data. While separately these goals have been met to various...

Descripción completa

Detalles Bibliográficos
Autores principales: Pereyaslavets, Leonid, Kamath, Ganesh, Butin, Oleg, Illarionov, Alexey, Olevanov, Michael, Kurnikov, Igor, Sakipov, Serzhan, Leontyev, Igor, Voronina, Ekaterina, Gannon, Tyler, Nawrocki, Grzegorz, Darkhovskiy, Mikhail, Ivahnenko, Ilya, Kostikov, Alexander, Scaranto, Jessica, Kurnikova, Maria G., Banik, Suvo, Chan, Henry, Sternberg, Michael G., Sankaranarayanan, Subramanian K. R. S., Crawford, Brad, Potoff, Jeffrey, Levitt, Michael, Kornberg, Roger D., Fain, Boris
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8776904/
https://www.ncbi.nlm.nih.gov/pubmed/35058472
http://dx.doi.org/10.1038/s41467-022-28041-0

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8776904/
https://www.ncbi.nlm.nih.gov/pubmed/35058472
http://dx.doi.org/10.1038/s41467-022-28041-0

Ejemplares similares