Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'

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 simula...

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Bibliographic Details
Main Authors: Markthaler, Daniel, Hansen, Niels
Language:unknown
Published: DaRUS 2021
Subjects:
Chemistry
Physics
Molecular Dynamics Simulation
Free Energy
Potential of Mean Force
Antarc*
Antarctica
Online Access:https://doi.org/10.18419/darus-2104
id ftustuttdatavers:doi:10.18419/darus-2104
record_format openpolar
spelling ftustuttdatavers:doi:10.18419/darus-2104 2024-01-07T09:38:40+01:00 Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B' Markthaler, Daniel Hansen, Niels Markthaler, Daniel 2021-11-25 https://doi.org/10.18419/darus-2104 unknown DaRUS https://doi.org/10.18419/darus-2104 Chemistry Physics Molecular Dynamics Simulation Free Energy Potential of Mean Force 2021 ftustuttdatavers https://doi.org/10.18419/darus-2104 2023-12-10T23:52:52Z 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. Other/Unknown Material Antarc* Antarctica DaRUS (University of Stuttgart)
institution Open Polar
collection DaRUS (University of Stuttgart)
op_collection_id ftustuttdatavers
language unknown
topic Chemistry
Physics
Molecular Dynamics Simulation
Free Energy
Potential of Mean Force
spellingShingle Chemistry
Physics
Molecular Dynamics Simulation
Free Energy
Potential of Mean Force
Markthaler, Daniel
Hansen, Niels
Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'
topic_facet Chemistry
Physics
Molecular Dynamics Simulation
Free Energy
Potential of Mean Force
description 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.
author2 Markthaler, Daniel
author Markthaler, Daniel
Hansen, Niels
author_facet Markthaler, Daniel
Hansen, Niels
author_sort Markthaler, Daniel
title Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'
title_short Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'
title_full Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'
title_fullStr Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'
title_full_unstemmed Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'
title_sort supplementary material for 'umbrella sampling and double decoupling data for methanol binding to candida antarctica lipase b'
publisher DaRUS
publishDate 2021
url https://doi.org/10.18419/darus-2104
genre Antarc*
Antarctica
genre_facet Antarc*
Antarctica
op_relation https://doi.org/10.18419/darus-2104
op_doi https://doi.org/10.18419/darus-2104
_version_ 1787424824639881216

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