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

DOI

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.

Identifier
DOI https://doi.org/10.18419/darus-2104
Related Identifier https://doi.org/10.1016/j.dib.2021.107618
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/darus-2104
Provenance
Creator Markthaler, Daniel (ORCID: 0000-0003-3281-436X); Hansen, Niels ORCID logo
Publisher DaRUS
Contributor Hansen, Niels
Publication Year 2021
Funding Reference DFG EXC 2075 - 390740016
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Hansen, Niels (Universität Stuttgart)
Representation
Resource Type Dataset
Format application/x-gzip
Size 305629566; 3584783
Version 1.0
Discipline Chemistry; Natural Sciences; Physics