Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications

被引:330
作者
Christensen, Anders S. [1 ]
Kubar, Tomas [2 ,3 ,4 ]
Cui, Qiang [1 ]
Elstner, Marcus [2 ,5 ]
机构
[1] Univ Wisconsin, Dept Chem, 1101 Univ Ave, Madison, WI 53706 USA
[2] Univ Wisconsin, Inst Theoret Chem, 1101 Univ Ave, Madison, WI 53706 USA
[3] Karlsruhe Inst Technol, Inst Phys Chem, Kaiserstr 12, D-76131 Karlsruhe, Germany
[4] Karlsruhe Inst Technol, Ctr Funct Nanostruct, Kaiserstr 12, D-76131 Karlsruhe, Germany
[5] Karlsruhe Inst Technol, Inst Phys Chem, Kaiserstr 12, D-76131 Karlsruhe, Germany
基金
美国国家科学基金会;
关键词
FUNCTIONAL TIGHT-BINDING; SCC-DFTB METHOD; DIATOMIC DIFFERENTIAL-OVERLAP; MOLECULAR-ORBITAL METHODS; DNA-BASE PAIRS; INCLUDING DISPERSION CORRECTIONS; BENCHMARK INTERACTION ENERGIES; EFFECTIVE SIMULATION PROTOCOLS; POLARIZABLE FORCE-FIELD; WAVE-FUNCTION METHODS;
D O I
10.1021/acs.chemrev.5b00584
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Semiempirical (SE) methods can be derived from either Hartree-Fock or density functional theory by applying systematic approximations, leading to efficient computational schemes that are several orders of magnitude faster than ab initio calculations. Such numerical efficiency, in combination with modern computational facilities and linear scaling algorithms, allows application of SE methods to very large molecular systems with extensive conformational sampling. To reliably model the structure, dynamics, and reactivity of biological and other soft matter systems, however, good accuracy for the description of noncovalent interactions is required. In this review, we analyze popular SE approaches in terms of their ability to model noncovalent interactions, especially in the context of describing biomolecules, water solution, and organic materials. We discuss the most significant errors and proposed correction schemes, and we review their performance using standard test sets of molecular systems for quantum chemical methods and several recent applications. The general goal is to highlight both the value and limitations of SE methods and stimulate further developments that allow them to effectively complement ab initio methods in the analysis of complex molecular systems.
引用
收藏
页码:5301 / 5337
页数:37
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