用于生物分子相互作用的增强半经验量子力学方法。
Enhanced semiempirical QM methods for biomolecular interactions.
作者信息
Yilmazer Nusret Duygu, Korth Martin
机构信息
Institute of Theoretical Chemistry, Ulm University, D-89069 Ulm, Germany.
出版信息
Comput Struct Biotechnol J. 2015 Feb 28;13:169-75. doi: 10.1016/j.csbj.2015.02.004. eCollection 2015.
Abstract
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.
摘要
根据添加色散（D）和氢键（H）校正项的优点和缺点，综述了“增强型”半经验量子力学（SQM）方法应用的近期成败。我们发现，非共价相互作用的SQM-DH方法的准确度经常被报道与色散校正密度泛函理论（DFT-D）相当，而计算时间大约低三个数量级。因此，SQM-DH方法为在生命科学和材料科学中以相当高的准确度逼真地模拟大型模型系统开辟了可能性。
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