التفاصيل البيبلوغرافية
| العنوان: |
ReaLigands: A Ligand Library Cultivated from Experiment and Intended for Molecular Computational Catalyst Design |
| المؤلفون: |
Shu-Sen Chen, Zack Meyer, Brendan Jensen, Alex Kraus, Allison Lambert, Daniel H. Ess |
| سنة النشر: |
1753 |
| مصطلحات موضوعية: |
Biophysics, Cell Biology, Molecular Biology, Pharmacology, Biotechnology, Inorganic Chemistry, Hematology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, uniform manifold approximation, translating computational designs, mononuclear crystal structures, first search algorithm, didentate ), tridentate, desired reaction reactivity, chemical calculated features, larger ligands cultivated, 750 bidentate ligands, metal atomic connections, ligand library cultivated, individual ligands, evaluating ligands, together result, sorted based, rapid generation, optimization tools, modified depth, ligand categories |
| الوصف: |
Computational catalyst design requires identification of a metal and ligand that together result in the desired reaction reactivity and/or selectivity. A major impediment to translating computational designs to experiments is evaluating ligands that are likely to be synthesized. Here, we provide a solution to this impediment with our ReaLigands library that contains >30,000 monodentate, bidentate (didentate), tridentate, and larger ligands cultivated by dismantling experimentally reported crystal structures. Individual ligands from mononuclear crystal structures were identified using a modified depth-first search algorithm and charge was assigned using a machine learning model based on quantum-chemical calculated features. In the library, ligands are sorted based on direct ligand-to-metal atomic connections and on denticity. Representative principal component analysis (PCA) and uniform manifold approximation and projection (UMAP) analyses were used to analyze several tridentate ligand categories, which revealed both the diversity of ligands and connections between ligand categories. We also demonstrated the utility of this library by implementing it with our building and optimization tools, which resulted in the very rapid generation of barriers for 750 bidentate ligands for Rh-hydride ethylene migratory insertion. |
| نوع الوثيقة: |
dataset |
| اللغة: |
unknown |
| Relation: |
https://figshare.com/articles/dataset/ReaLigands_A_Ligand_Library_Cultivated_from_Experiment_and_Intended_for_Molecular_Computational_Catalyst_Design/24599906 |
| DOI: |
10.1021/acs.jcim.3c01310.s001 |
| الاتاحة: |
https://doi.org/10.1021/acs.jcim.3c01310.s001
https://figshare.com/articles/dataset/ReaLigands_A_Ligand_Library_Cultivated_from_Experiment_and_Intended_for_Molecular_Computational_Catalyst_Design/24599906 |
| Rights: |
CC BY-NC 4.0 |
| رقم الانضمام: |
edsbas.BAEDA706 |
| قاعدة البيانات: |
BASE |