Abstract:The computational study of drug/protein interactions is fundamental to understand the mode of action of drugs and design new ones. In this study, we have developed a python code aimed at characterizing the nature of drug/amino acids interactions in an accurate and automatic way. Specifically, the code is interfaced with different software packages to compute the interaction energy quantum mechanically, and obtain its different contributions, namely, Pauli repulsion, electrostatic and polarisation terms, by an … Show more
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