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Part 1: Document Description
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Citation |
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Title: |
Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B' |
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Identification Number: |
doi:10.18419/darus-2104 |
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Distributor: |
DaRUS |
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Date of Distribution: |
2021-11-25 |
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Version: |
1 |
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Bibliographic Citation: |
Markthaler, Daniel; Hansen, Niels, 2021, "Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'", https://doi.org/10.18419/darus-2104, DaRUS, V1 |
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Citation |
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Title: |
Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B' |
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Identification Number: |
doi:10.18419/darus-2104 |
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Authoring Entity: |
Markthaler, Daniel (Universität Stuttgart) |
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Hansen, Niels (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: |
Markthaler, Daniel |
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Date of Deposit: |
2021-11-05 |
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Holdings Information: |
https://doi.org/10.18419/darus-2104 |
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Study Scope |
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Keywords: |
Chemistry, Physics, Molecular Dynamics Simulation, Free Energy, Potential of Mean Force |
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Abstract: |
This dataset 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: |
D. Markthaler, N. Hansen, Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B. In: Data in Brief (2021), 107618 |
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Identification Number: |
10.1016/j.dib.2021.107618 |
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Bibliographic Citation: |
D. Markthaler, N. Hansen, Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B. In: Data in Brief (2021), 107618 |
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Label: |
DoubleDecoupling.tar.gz |
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Text: |
Contains simulation data (in-/output, scripts) from alchemical double decoupling |
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Notes: |
application/x-gzip |
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Label: |
UmbrellaSampling.tar.gz |
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Text: |
Contains simulation data (in-/output, scripts) from Umbrella Sampling |
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Notes: |
application/x-gzip |