| Autor: |
Mészáros, Bence Balázs, Kubicskó, Károly, Németh, Dávid Dorián, Daru, János |
| Zdroj: |
Journal of Chemical Theory and Computation; September 2024, Vol. 20 Issue: 17 p7385-7392, 8p |
| Abstrakt: |
RTCONF55-16K is a new, reactive conformational data set based on cost-efficient methods to assess different conformational analysis protocols. Our reference calculations underpinned the accuracy of the CENSO (Grimme et al. J. Phys. Chem. A, 2021, 125, 4039) procedure and resulted in alternative recipes with different cost-accuracy compromises. Our general-purpose and economical protocols (CENSO-light and zero, respectively) were found to be 10–30 times faster than the original algorithm, adding only 0.4–0.7 kcal/mol absolute error to the relative free energy estimates. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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