Molecular electrostatics and pKa shifts calculations with the Generalized Born model. A tutorial through examples with Bluues2
| Autor: | Soler, Miguel Angel, Ozkilinc, Ozge, Hunashal, Yamanappa, Giannozzi, Paolo, Esposito, Gennaro, Fogolari, Federico |
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| Zdroj: | In Computer Physics Communications February 2023 |
| Databáze: | ScienceDirect |
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Full Text from ScienceDirect