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...
| Main Authors: | , |
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| Format: | Dataset |
| Language: | unknown |
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DaRUS
2021
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| Subjects: | |
| Online Access: | https://dx.doi.org/10.18419/darus-2104 https://darus.uni-stuttgart.de/citation?persistentId=doi:10.18419/darus-2104 |
| Summary: | 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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