Computational study of lectin PA-IIL
| Autoři | |
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| Rok publikování | 2015 |
| Druh | Konferenční abstrakty |
| Fakulta / Pracoviště MU | |
| Citace | |
| Popis | In this work, binding affinities of various monosaccharide ligands to the active site of PA-IIL were analyzed by accurate quantum chemical calculations as this information is crutial for rational design of new lectin inhibitors. Due to the system size, the hybrid QM/MM approach was used employing the AMBER force field [2] for description of the MM zone and DFT and DLPNO-CCSD(T) [3] for description of the QM zone. The later QM method was used for calculation of binding affinities in the CBS limit. |
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