Publication details

Computational study of lectin PA-IIL

Authors

BOUCHAL Tomáš KULHÁNEK Petr

Year of publication 2015
Type Conference abstract
MU Faculty or unit

Central European Institute of Technology

Citation
Description 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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