A variant on the CREST iMTD algorithm for noncovalent clusters of flexible molecules,Journal of Computational Chemistry

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A variant on the CREST iMTD algorithm for noncovalent clusters of flexible molecules
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2024-06-29 , DOI: 10.1002/jcc.27458
Nathanael J King ₁ , Ian D LeBlanc ₂ , Alex Brown ₁

Affiliation

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.

中文翻译：

针对柔性分子非共价簇的 CREST iMTD 算法的变体

构象系综生成和全局最小构象的搜索是计算化学中的重要问题。在这项工作中，提出了构象异构体-旋转异构体系综采样工具（CREST）迭代元动力学（iMTD）算法的变体，该算法设计用于确定柔性分子非共价簇的结构系综和能量学。我们将这种新算法称为 CREST 的低能量多样性增强变体，或 LEDE-CREST。与 CREST 一样，使用半经验 GFN2-xTB 扩展紧束缚方法评估能量。该算法的实用性通过使用 CREST 和 LEDE-CREST 生成各种柔性或刚性单体的非共价簇的集合来突出。

更新日期：2024-06-29

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