In this work, CREST is used to generate conformers for 11 oxirane species, which are important metastable intermediates in QOOH combustion reaction pathways. (4,46) The theoretical spectrum of each ...

Conformers discarded by the ewin threshold will be printed with the rejected appendix instead. The discarding checks two criteria: if a cluster has an average energy that is mine kcal/mol higher than ...

This paper focuses on the application of Conformers in speaker verification. Conformers, initially designed for Automatic Speech Recognition (ASR), excel at modeling both local and global contexts ...

We performed exhaustive torsion sampling on more than 3 million compounds using the GFN2-xTB method and performed a comparison of experimental crystallographic and gas-phase conformers. Many conformer ...

Example scripts are included in examples, which run complete executions of the entire pipeline for a selection of structures from several difference UniProt accessions. For intructions on importing ...

We mapped hGBP1’s essential dynamics from nanoseconds to milliseconds by motional spectra of sub-domains. We find a GTP-independent flexibility of the C-terminal effector domain in the µs-regime and ...

In the ever-expanding field of Outsider art, aka self-taught, untrained, naif etc, Nonconformers, a guidebook in encyclopaedic form wrapped in something of a manifesto, is the latest effort to ...

Conformers can encapsulate a variety of personalities, ranging from “lost souls” to “authoritarians” and the “bystanders” who end up injured by the destructive leadership in the end.