Current Medicinal Chemistry

Atta-ur-Rahman, FRS
Honorary Life Fellow
Kings College
University of Cambridge
Cambridge
UK

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

Author(s): Nusret Duygu Yilmazer, Martin Korth.

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.

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Article Details

VOLUME: 23
ISSUE: 20
Year: 2016
Page: [2101 - 2111]
Pages: 11
DOI: 10.2174/0929867323666160517120005
Price: $58