Unexpected formation and conversion: role of substituents of 1,3-ynones in the reactivity and product distribution during their reactions with Ru3(CO)12

2019 ◽  
Vol 43 (3) ◽  
pp. 1478-1486
Author(s):  
Lei Xu ◽  
Liping Jiang ◽  
Shasha Li ◽  
Guofang Zhang ◽  
Weiqiang Zhang ◽  
...  
Keyword(s):  
Product Distribution ◽  
Molecular Structures ◽  
Steric Effects ◽  
Unexpected Formation ◽  
Electronic And Steric Effects

Electronic and steric effects of the substituents in 1,3-ynones play key roles in the product distribution and molecular structures.

Stereochemistry of Dewar Benzenes – Molecular Structures Influenced by Electronic and Steric Effects

1990 ◽  
Vol 123 (2) ◽  
pp. 345-350 ◽  
Author(s):  
Hermann Irngartinger ◽  
Jürgen Deuter ◽  
Horst Wingert ◽  
Manfred Regitz
Keyword(s):  
Molecular Structures ◽  
Steric Effects ◽  
Electronic And Steric Effects

Exchange Spin Coupling from Gaussian Process Regression

2020 ◽  
Author(s):  
Marc Philipp Bahlke ◽  
Natnael Mogos ◽  
Jonny Proppe ◽  
Carmen Herrmann
Keyword(s):  
Machine Learning ◽  
Gaussian Process ◽  
Gaussian Process Regression ◽  
Molecular Magnets ◽  
Molecular Structures ◽  
Spin Coupling ◽  
Structure Property ◽  
Data Set ◽  
Uncertainty Estimates

Heisenberg exchange spin coupling between metal centers is essential for describing and understanding the electronic structure of many molecular catalysts, metalloenzymes, and molecular magnets for potential application in information technology. We explore the machine-learnability of exchange spin coupling, which has not been studied yet. We employ Gaussian process regression since it can potentially deal with small training sets (as likely associated with the rather complex molecular structures required for exploring spin coupling) and since it provides uncertainty estimates (“error bars”) along with predicted values. We compare a range of descriptors and kernels for 257 small dicopper complexes and find that a simple descriptor based on chemical intuition, consisting only of copper-bridge angles and copper-copper distances, clearly outperforms several more sophisticated descriptors when it comes to extrapolating towards larger experimentally relevant complexes. Exchange spin coupling is similarly easy to learn as the polarizability, while learning dipole moments is much harder. The strength of the sophisticated descriptors lies in their ability to linearize structure-property relationships, to the point that a simple linear ridge regression performs just as well as the kernel-based machine-learning model for our small dicopper data set. The superior extrapolation performance of the simple descriptor is unique to exchange spin coupling, reinforcing the crucial role of choosing a suitable descriptor, and highlighting the interesting question of the role of chemical intuition vs. systematic or automated selection of features for machine learning in chemistry and material science.

The Role of microRNAs in the Viral Infections

2019 ◽  
Vol 24 (39) ◽  
pp. 4659-4667 ◽  
Author(s):  
Mona Fani ◽  
Milad Zandi ◽  
Majid Rezayi ◽  
Nastaran Khodadad ◽  
Hadis Langari ◽  
...  
Keyword(s):  
Viral Infections ◽  
Rna Viruses ◽  
Regulation Of Gene Expression ◽  
Molecular Structures ◽  
Main Function ◽  
Cellular Functions ◽  
Viral Genes ◽  
Non Coding Rnas ◽  
Post Transcriptional Regulation

MicroRNAs (miRNAs) are non-coding RNAs with 19 to 24 nucleotides which are evolutionally conserved. MicroRNAs play a regulatory role in many cellular functions such as immune mechanisms, apoptosis, and tumorigenesis. The main function of miRNAs is the post-transcriptional regulation of gene expression via mRNA degradation or inhibition of translation. In fact, many of them act as an oncogene or tumor suppressor. These molecular structures participate in many physiological and pathological processes of the cell. The virus can also produce them for developing its pathogenic processes. It was initially thought that viruses without nuclear replication cycle such as Poxviridae and RNA viruses can not code miRNA, but recently, it has been proven that RNA viruses can also produce miRNA. The aim of this articles is to describe viral miRNAs biogenesis and their effects on cellular and viral genes.

Electronic and steric effects on the intramolecular Schmidt reaction of alkyl azides with secondary benzyl alcohols

Tetrahedron ◽  
2014 ◽  
Vol 70 (3) ◽  
pp. 643-649 ◽  
Author(s):  
Xiaowei Sun ◽  
Chengzhe Gao ◽  
Fan Zhang ◽  
Zhuang Song ◽  
Lingyi Kong ◽  
...  
Keyword(s):  
Steric Effects ◽  
Schmidt Reaction ◽  
Benzyl Alcohols ◽  
Alkyl Azides ◽  
Electronic And Steric Effects
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