Computer-assisted catalyst development via automated modelling of conformationally complex molecules: application to diphosphinoamine ligands
Abstract Simulation of conformationally complicated molecules requires multiple levels of theory to obtain accurate thermodynamics, requiring significant researcher time to implement. We automate this workflow using all open-source code (XTBDFT) and apply it toward a practical challenge: diphosphino...
Guardado en:
Autores principales: | Sibo Lin, Jenna C. Fromer, Yagnaseni Ghosh, Brian Hanna, Mohamed Elanany, Wei Xu |
---|---|
Formato: | article |
Lenguaje: | EN |
Publicado: |
Nature Portfolio
2021
|
Materias: | |
Acceso en línea: | https://doaj.org/article/3b4cfa2444624778aa878c3f7ad70593 |
Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
-
Understanding the influence of lipid bilayers and ligand molecules in determining the conformational dynamics of somatostatin receptor 2
por: Santhosh Kumar Nagarajan, et al.
Publicado: (2021) -
Ligand modulation of the conformational dynamics of the A2A adenosine receptor revealed by single-molecule fluorescence
por: Dennis D. Fernandes, et al.
Publicado: (2021) -
Conformational transitions upon ligand binding: holo-structure prediction from apo conformations.
por: Daniel Seeliger, et al.
Publicado: (2010) -
Aptamer-enabled uptake of small molecule ligands
por: Supipi Liyamali Auwardt, et al.
Publicado: (2018) -
Automated single-molecule imaging in living cells
por: Masato Yasui, et al.
Publicado: (2018)