Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'
D. Markthaler, and N. Hansen. Dataset, (2021)Related to: D. Markthaler, N. Hansen, Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B. In: Data in Brief (2021), 107618. doi: 10.1016/j.dib.2021.107618.
DOI: 10.18419/darus-2104
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.
Related to: D. Markthaler, N. Hansen, Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B. In: Data in Brief (2021), 107618. doi: 10.1016/j.dib.2021.107618
%0 Generic
%1 markthaler2021supplementary
%A Markthaler, Daniel
%A Hansen, Niels
%D 2021
%K darus mult ubs_10004 ubs_20005 ubs_20006 ubs_30058 ubs_30060 ubs_40084 unibibliografie
%R 10.18419/darus-2104
%T Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'
%X 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.
@misc{markthaler2021supplementary,
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.},
added-at = {2022-03-08T18:38:51.000+0100},
affiliation = {Markthaler, Daniel/Universität Stuttgart, Hansen, Niels/Universität Stuttgart},
author = {Markthaler, Daniel and Hansen, Niels},
biburl = {https://puma.ub.uni-stuttgart.de/bibtex/240727c2cfc645b11d87ddec72e0fcf03/unibiblio},
doi = {10.18419/darus-2104},
howpublished = {Dataset},
interhash = {1c5241edbc197136765860c3112efc78},
intrahash = {40727c2cfc645b11d87ddec72e0fcf03},
keywords = {darus mult ubs_10004 ubs_20005 ubs_20006 ubs_30058 ubs_30060 ubs_40084 unibibliografie},
note = {Related to: D. Markthaler, N. Hansen, Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B. In: Data in Brief (2021), 107618. doi: 10.1016/j.dib.2021.107618},
orcid-numbers = {Markthaler, Daniel/0000-0003-3281-436X, Hansen, Niels/0000-0003-4366-6120},
timestamp = {2024-02-08T17:23:40.000+0100},
title = {Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'},
year = 2021
}