Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File  
fragRR2OHax_MP2_6-31plGdp_PCM_ener_freq.comDownload
output.cmlDownload
Referenced by:

Manuscript title: Path to Actinorhodin: Regio- and Stereoselective Ketone Reduction by a Type II Polyketide Ketoreductase Revealed in Atomistic Detail

DOI: 10.1021/jacsau.2c00086

Metadata:

Title: fragSR2OHax_MP2_6-31plGdp_PCM_ener_freq
Authors: Van der Kamp, Marc
Keywords: Computational Enzymology
QM/MM
Polyketides
Protein-protein interactions
2D-NMR
Issue Date: 3-Sep-2021
Publisher: School of Biochemistry, University of Bristol, University Walk, Bristol, BS8 1TD, United Kingdom
School of Chemistry, University of Bristol, Cantock’s Close, Bristol, BS8 1TS, United Kingdom
Description: fragSR2OHax_MP2_6-31plGdp_PCM_ener_freq
URI: https://iochem-bd.bsc.es/browse/handle/100/199210
Appears in Collections:Ketoreduction_in_the_actACP_actKR_complex - DOI: 10.19061/iochem-bd-6-101



Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/199210

Item files in Browse  Creative Commons License
HTML5 resume (see conditions inside)Creative Commons License