Comparative assessment of QM-based and MM-based models for prediction of protein–ligand binding affinity trends
Autor: | Sarah Maier, Bishnu Thapa, Jon Erickson, Krishnan Raghavachari |
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Rok vydání: | 2022 |
Předmět: | |
Zdroj: | Physical Chemistry Chemical Physics. 24:14525-14537 |
ISSN: | 1463-9084 1463-9076 |
Popis: | In this study, we show the competitiveness of our QM-based Molecules-in-Molecules (MIM) fragmentation method for characterizing binding energy trends for seven different datasets of protein–ligand complexes. |
Databáze: | OpenAIRE |
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