Enhanced semiempirical QM methods for biomolecular interactions

Computational and Structural Biotechnology Journal

卷:13

关键词: Computational chemistry;    Biomolecular interactions;    Semi-empirical QM methods;    Dispersion interactions;    Hydrogen-bond-interactions;   

DOI  :  10.1016/j.csbj.2015.02.004

来源: DOAJ

【 摘 要 】

Recent successes and failures of the application of ‘enhanced’ semiempirical QM (SQM) methods are reviewed in the light of the benefits and backdraws of adding dispersion (D) and hydrogen-bond (H) correction terms. We find that the accuracy of SQM-DH methods for non-covalent interactions is very often reported to be comparable to dispersion-corrected density functional theory (DFT-D), while computation times are about three orders of magnitude lower. SQM-DH methods thus open up a possibility to simulate realistically large model systems for problems both in life and materials science with comparably high accuracy.

【 授权许可】

Unknown