Exploring the Conformers of an Organic Molecule on a Metal Cluster with Bayesian Optimization

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Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2023-02-13
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Language
en
Pages
8
745-752
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JOURNAL OF CHEMICAL INFORMATION AND MODELING, Volume 63, issue 3
Abstract
Finding low-energy conformers of organic molecules is a complex problem due to the flexibilities of the molecules and the high dimensionality of the search space. When such molecules are on nanoclusters, the search complexity is exacerbated by constraints imposed by the presence of the cluster and other surrounding molecules. To address this challenge, we modified our previously developed active learning molecular conformer search method based on Bayesian optimization and density functional theory. Especially, we have developed and tested strategies to avoid steric clashes between a molecule and a cluster. In this work, we chose a cysteine molecule on a well-studied gold–thiolate cluster as a model system to test and demonstrate our method. We found that cysteine conformers in a cluster inherit the hydrogen bond types from isolated conformers. However, the energy rankings and spacings between the conformers are reordered.
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Citation
Fang, L, Guo, X, Todorovic, M, Rinke, P & Chen, X 2023, ' Exploring the Conformers of an Organic Molecule on a Metal Cluster with Bayesian Optimization ', JOURNAL OF CHEMICAL INFORMATION AND MODELING, vol. 63, no. 3, pp. 745-752 . https://doi.org/10.1021/acs.jcim.2c01120