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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...
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 |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2022
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Materias: | |
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 |
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