Pub. Date : 2019 Jun 13
PMID : 30920217
4 Functional Relationships(s)Download |
Sentence | Compound Name | Protein Name | Organism |
| 1 | However, due to the prohibitive computational cost, high-level ab initio calculations had been impractical for a large number of important EMs, including, e.g., hexanitrohexaazaisowurtzitane (CL-20). | hexanitrohexaazaisowurzitane | epithelial membrane protein 1 | Homo sapiens |
| 2 | In the present work, we obtained accurate bond dissociation energies and the activation barriers for primary decomposition reactions for a series of novel promising caged polynitroamino and polynitro EMs, viz., CL-20, TEX, octanitrocubane (ONC), and hexanitro derivatives of adamantane, using the recently proposed domain-localized pair natural orbitals (DLPNO) modifications of coupled cluster techniques. | polynitroamino | epithelial membrane protein 1 | Homo sapiens |
| 3 | In the present work, we obtained accurate bond dissociation energies and the activation barriers for primary decomposition reactions for a series of novel promising caged polynitroamino and polynitro EMs, viz., CL-20, TEX, octanitrocubane (ONC), and hexanitro derivatives of adamantane, using the recently proposed domain-localized pair natural orbitals (DLPNO) modifications of coupled cluster techniques. | polynitro | epithelial membrane protein 1 | Homo sapiens |
| 4 | The best theoretical results reported in the literature so far, viz., density functional theory energies of nitro group radical elimination in CL-20 and ONC, underestimate the value by ~10 kcal mol-1. | nitro | epithelial membrane protein 1 | Homo sapiens |