An Automated and Systematic Transition Structure Explorer in Large Flexible Molecular Systems Based on Combined Global Reaction Route Mapping and Microiteration Methods

作者：Maeda Satoshi; Ohno Koichi^*; Morokuma Keiji

来源：Journal of Chemical Theory and Computation, 2009, 5(10): 2734-2743.

DOI：10.1021/ct9003383

The global reaction route mapping (GRRM) method enabled an automated and a systematic search for routes of chemical reactions on a potential energy surface based on the anharmonic downward distortion following (ADDF) approach [Chem. Phys. Lett. 2004, 384, 277]. On the other hand, the microiteration technique [Mol. Phys. 2006, 104, 701] has been developed for full optimizations of transition state (TS) structures for reactions/transformations in large flexible molecular systems and successfully used in ONIOM(OM:MM) calculations. In the present paper, combining the GRRM method with the microiteration technique, we developed a microiteration-ADDF (mu-ADDF) method for automated and systematic TS exploration of large flexible molecular systems. We showed that the method works well with two test systems, (H(2)CO)(H(2)O)(100) and Si(6)(C(12)H(17))(6), in the ONIOM(QM:MM) framework. It is noted that the present mu-ADDF method can be used for pure quantum mechanics (QM) or molecular mechanics (MM) systems (without ONIOM) and has been tested successfully in C(6)H(10)O pure QM calculations.

• 出版日期2009-10