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

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

Volume: 23 Issue: 20

Author(s): Nusret Duygu Yilmazer and Martin Korth

Affiliation:

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

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

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.

Cite this article as:

Yilmazer Duygu Nusret and Korth Martin, Prospects of Applying Enhanced Semi-Empirical QM Methods for 2101 Virtual Drug Design, Current Medicinal Chemistry 2016; 23(20) . https://dx.doi.org/10.2174/0929867323666160517120005