| Autor: |
Leonid Pereyaslavets, Ganesh Kamath, Oleg Butin, Alexey Illarionov, Michael Olevanov, Igor Kurnikov, Serzhan Sakipov, Igor Leontyev, Ekaterina Voronina, Tyler Gannon, Grzegorz Nawrocki, Mikhail Darkhovskiy, Ilya Ivahnenko, Alexander Kostikov, Jessica Scaranto, Maria G. Kurnikova, Suvo Banik, Henry Chan, Michael G. Sternberg, Subramanian K. R. S. Sankaranarayanan, Brad Crawford, Jeffrey Potoff, Michael Levitt, Roger D. Kornberg, Boris Fain |
| Jazyk: |
angličtina |
| Rok vydání: |
2022 |
| Předmět: |
|
| Zdroj: |
Nature Communications, Vol 13, Iss 1, Pp 1-7 (2022) |
| Druh dokumentu: |
article |
| ISSN: |
2041-1723 |
| DOI: |
10.1038/s41467-022-28041-0 |
| Popis: |
Theoretical estimations of solvation free energy by continuum solvation models are generally not accurate. Here the authors report a polarizable force field fitted entirely to first-principles calculations for the estimation of free energy of solvation of arbitrary molecules. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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