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Prospects of Applying Enhanced Semi-Empirical QM Methods for 2101 Virtual Drug Design

[ Vol. 23 , Issue. 20 ]


Nusret Duygu Yilmazer and Martin Korth   Pages 2101 - 2111 ( 11 )


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.


Biomolecular interactions, Computational chemistry, Dispersion interactions, Enhanced semiempirical QM methods, Virtual drug design.


Institute for Theoretical Chemistry, Ulm University, Albert-Einstein-Allee 11, D-89069 Ulm, Germany

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