Prospects of Applying Enhanced Semi-Empirical QM Methods for 2101 Virtual Drug Design
Nusret Duygu Yilmazer,
The last five years have seen a renaissance of semiempirical quantum mechanical
(SQM) methods in the field of virtual drug design, largely due to the increased accuracy of
so-called enhanced SQM approaches. These methods make use of additional terms for
treating dispersion (D) and hydrogen bond (H) interactions with an accuracy comparable to
dispersion-corrected density functional theory (DFT-D). DFT-D in turn was shown to
provide an accuracy comparable to the most sophisticated QM approaches when it comes to
non-covalent intermolecular forces, which usually dominate the protein/ligand interactions
that are central to virtual drug design. Enhanced SQM methods thus offer a very promising
way to improve upon the current state of the art in the field of virtual drug design.
Keywords: Biomolecular interactions, Computational chemistry, Dispersion interactions, Enhanced semiempirical
QM methods, Virtual drug design.
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