A variant on the CREST iMTD algorithm for noncovalent clusters of flexible molecules

IF 3.4 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Nathanael J. King, Ian D. LeBlanc, Alex Brown
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引用次数: 0

Abstract

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.

Abstract Image

Abstract Image

针对柔性分子非共价簇的 CREST iMTD 算法变体
构象集合生成和全局最小构象搜索是计算化学中的重要问题。在这项研究中,我们介绍了构象-转构体集合采样工具(CREST)迭代元动力学(iMTD)算法的一种变体,该算法设计用于确定柔性分子非共价簇的结构集合和能量学。我们将这种新算法称为 CREST 的低能多样性增强变体,或 LEDE-CREST。与 CREST 一样,能量的评估采用了半经验 GFN2-xTB 扩展紧密结合方法。通过使用 CREST 和 LEDE-CREST 生成各种柔性或刚性单体非共价团簇的集合,凸显了该算法的实用性。
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来源期刊
CiteScore
6.60
自引率
3.30%
发文量
247
审稿时长
1.7 months
期刊介绍: This distinguished journal publishes articles concerned with all aspects of computational chemistry: analytical, biological, inorganic, organic, physical, and materials. The Journal of Computational Chemistry presents original research, contemporary developments in theory and methodology, and state-of-the-art applications. Computational areas that are featured in the journal include ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.
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