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

[ Vol. 23 , Issue. 20 ]

Author(s):

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

Abstract:


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.

Affiliation:

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



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