fragSS2OHeq_MP2_6-31plGdp_PCM_ener_freq

Van der Kamp, Marc

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File	Description	Size	Format
fragRS2OHeq_MP2_6-31plGdp_PCM_ener_freq.com		254 B	Gaussian Input format	Download
output.cml		212.07 kB	Chemical Markup Language	Download

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

Full metadata record

DC Field	Value	Language
dc.contributor.author	Van der Kamp, Marc	-
dc.coverage.spatial	ES Barcelona Barcelona	-
dc.date.accessioned	2021-09-03T09:02:22Z	-
dc.date.available	2022-03-23T20:41:08Z	-
dc.date.created	2021-09-03T11:02:18.598+02:00	-
dc.date.issued	2021-09-03T11:02:18.598+02:00	-
dc.identifier.uri	https://iochem-bd.bsc.es/browse/handle/100/199207	-
dc.description	fragSS2OHeq_MP2_6-31plGdp_PCM_ener_freq	-
dc.publisher	School of Biochemistry, University of Bristol, University Walk, Bristol, BS8 1TD, United Kingdom	-
dc.publisher	School of Chemistry, University of Bristol, Cantock’s Close, Bristol, BS8 1TS, United Kingdom	-
dc.relation	Original title: Path to Actinorhodin: Regio- and Stereoselective Ketone Reduction by a Type II Polyketide Ketoreductase Revealed in Atomistic Detail DOI: 10.1021/jacsau.2c00086	*
dc.relation.ispartof	http://dx.doi.org/10.19061/iochem-bd-6-101	-
dc.relation.uri	http://dx.doi.org/10.1021/jacsau.2c00086	*
dc.rights	CC BY 4.0 (c) Barcelona Supercomputing Center, 2021	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.subject	Computational Enzymology	-
dc.subject	QM/MM	-
dc.subject	Polyketides	-
dc.subject	Protein-protein interactions	-
dc.subject	2D-NMR	-
dc.title	fragSS2OHeq_MP2_6-31plGdp_PCM_ener_freq	-
dc.type	dataset	-
dc.date.updated	2021-09-03T09:02:21Z	-
cml.program.name	Gaussian	en
cml.program.version	09	en
cml.program.other	ES64L-G09RevD.01	en
cml.method	RMP2-FC	en
cml.basisset	6-31+G(D,P)	en
cml.multiplicity	1	en
cml.spintype	Restricted	en
cml.shelltype	Closed	en
cml.charge	0	en
cml.energy.value	-799.087030492	en
cml.energy.units	Eh	en
cml.formula.generic	C11H14O5	en
cml.calculationtype	Single point Structure	en
cml.hassolvent	true	en
cml.hasvibrationalfrequencies	true	en
cml.numberofjobs	1	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	Ketoreduction_in_the_actACP_actKR_complex - DOI: 10.19061/iochem-bd-6-101

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Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/199207

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