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Part 1: Document Description
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Citation |
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Title: |
Replication Data for: Biocatalytic stereocontrolled head-to-tail cyclizations of unbiased terpenes as a tool in chemoenzymatic synthesis |
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Identification Number: |
doi:10.18419/darus-4135 |
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Distributor: |
DaRUS |
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Date of Distribution: |
2024-06-11 |
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Version: |
1 |
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Bibliographic Citation: |
Hansen, Niels; Markthaler, Daniel, 2024, "Replication Data for: Biocatalytic stereocontrolled head-to-tail cyclizations of unbiased terpenes as a tool in chemoenzymatic synthesis", https://doi.org/10.18419/darus-4135, DaRUS, V1 |
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Citation |
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Title: |
Replication Data for: Biocatalytic stereocontrolled head-to-tail cyclizations of unbiased terpenes as a tool in chemoenzymatic synthesis |
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Identification Number: |
doi:10.18419/darus-4135 |
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Authoring Entity: |
Hansen, Niels (Universität Stuttgart) |
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Markthaler, Daniel (Universität Stuttgart) |
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Grant Number: |
EXC 2075 - 390740016 |
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Distributor: |
DaRUS |
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Access Authority: |
Hansen, Niels |
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Depositor: |
Hansen, Niels |
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Date of Deposit: |
2024-04-04 |
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Holdings Information: |
https://doi.org/10.18419/darus-4135 |
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Study Scope |
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Keywords: |
Chemistry, Physics, Molecular Dynamics Simulation |
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Topic Classification: |
Technical Thermodynamics |
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Abstract: |
This data set contains all relevant simulation input files (topologies, coordinates, simulation parameters), generated simulation output (final configurations, time series of collective variables) together with scripts used for set-up and analysis of the umbrella sampling and double decoupling simulations. |
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Methodology and Processing |
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Sources Statement |
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Data Access |
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Other Study Description Materials |
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Related Publications |
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Citation |
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Title: |
Schneider, Andreas; Lystbæk, Thomas B.; Markthaler, Daniel; Hansen, Niels; Hauer, Bernhard (2024): Biocatalytic stereocontrolled head-to-tail cyclizations of unbiased terpenes as a tool in chemoenzymatic synthesis. In: Nature Communications, 15, 4925. |
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Identification Number: |
10.1038/s41467-024-48993-9 |
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Bibliographic Citation: |
Schneider, Andreas; Lystbæk, Thomas B.; Markthaler, Daniel; Hansen, Niels; Hauer, Bernhard (2024): Biocatalytic stereocontrolled head-to-tail cyclizations of unbiased terpenes as a tool in chemoenzymatic synthesis. In: Nature Communications, 15, 4925. |
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Label: |
TerpenesCycl_NCOMMS_MDSim_SI.tar.gz |
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Text: |
contains GROMACS topologies, coordinate files, software, and a prototypical double decoupling workflow for the ambroxide-beta cyclodextrin complex |
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Notes: |
application/gzip |