King Nathanael J, LeBlanc Ian D, Brown Alex
Department of Chemistry, University of Alberta, Edmonton, Canada.
Department of Computer Science, Grant MacEwan University, Edmonton, Canada.
J Comput Chem. 2024 Nov 5;45(29):2431-2445. doi: 10.1002/jcc.27458. Epub 2024 Jun 29.
Conformational ensemble generation and the search for the global minimum conformation are important problems in computational chemistry. In this work, a variant on the conformer-rotamer ensemble sampling tool (CREST) iterative metadynamics (iMTD) algorithm designed for determining structural ensembles and energetics of noncovalent clusters of flexible molecules is presented. We term this new algorithm a low-energy diversity-enhanced variant on CREST, or LEDE-CREST. As with CREST, the energies are evaluated using the semiempirical GFN2-xTB extended tight binding approach. The utility of the algorithm is highlighted by generating ensembles for a variety of noncovalent clusters of flexible or rigid monomers using both CREST and LEDE-CREST.
构象系综生成以及寻找全局最小构象是计算化学中的重要问题。在这项工作中，我们提出了一种构象异构体-旋转异构体系综采样工具（CREST）迭代元动力学（iMTD）算法的变体，该算法用于确定柔性分子非共价簇的结构系综和能量。我们将这种新算法称为CREST的低能量多样性增强变体，即LEDE-CREST。与CREST一样，能量使用半经验GFN2-xTB扩展紧束缚方法进行评估。通过使用CREST和LEDE-CREST为各种柔性或刚性单体的非共价簇生成系综，突出了该算法的实用性。
