Conformational search and DFT calculation data investigating effect of geometry quantity, quality and energy calculation method on structure elucidation performance

Name: Conformational search and DFT calculation data investigating effect of geometry quantity, quality and energy calculation method on structure elucidation performance
Published: 2018-11-22T12:25:35Z
Keywords: DP4, NMR, GIAO, Macromodel, Gaussian

Ermanis, Kristaps; Goodman, Jonathan; Parkes, Kevin EB; Agback, Tatiana

Conformational search and DFT calculation data investigating effect of geometry quantity, quality and energy calculation method on structure elucidation performance

Repository URI

https://www.repository.cam.ac.uk/handle/1810/285709

Repository DOI

https://doi.org/10.17863/CAM.32463

Files

AldolsGeom.zip (148.34 MB)

ArtemisininGeom.zip (46.35 MB)

AspergillideGeom.zip (110.74 MB)

CitrinadinBGeom.zip (218.84 MB)

DidanosineGeom.zip (59.78 MB)

Type

Dataset

Authors

Ermanis, Kristaps

https://orcid.org/0000-0001-9703-8758

Goodman, Jonathan

https://orcid.org/0000-0002-8693-9136

Parkes, Kevin EB

Agback, Tatiana

Description

This dataset contains macromodel conformational search input and output files, Gaussian DFT and GIAO calculation input and output files, as well as NMR description files for DP4 analysis.

Software / Usage instructions

All of the files can be opened in any text editor. The conformational search output structures can be visualised in Schrodinger Maestro. Gaussian output structures can be viewed in GausView, Avogadro, jmol and in most other molecular viewers/editors.