Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'

DOI

This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for two simulations - an unmodified pore with a silanol surface and a modified pore with an unpolar DMDMS surface. Furthermore each pore has two catalytic centers placed point-symmetrical towards each other. The simulation is divided in three steps, an energy-minimization, an NVT equilibration and finally the NVT production simulation run.

Identifier
DOI https://doi.org/10.18419/darus-477
Related Identifier IsCitedBy https://doi.org/10.1021/jacs.9b08776
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/darus-477
Provenance
Creator Kraus, Hamzeh ORCID logo; Rybka, Julia
Publisher DaRUS
Contributor Kraus, Hamzeh
Publication Year 2019
Funding Reference Deutsche Forschungsgemeinschaft 358283783 - SFB 1333 ; Deutsche Forschungsgemeinschaft TA 268/11-1 ; Ministerium für Wissenschaft, Forschung und Kunst Baden-Württemberg
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Kraus, Hamzeh (Universität Stuttgart)
Representation
Resource Type Input files for molecular dynamics simulations with GROMACS.; Dataset
Format application/octet-stream; application/vnd.shana.informed.formtemplate
Size 605; 5221; 4480405; 4320475; 33302; 3518; 32615; 6656; 785; 6054; 3620; 37235; 4016; 4013; 2433350; 2297096; 985; 1862; 3350; 35822; 1825; 6570; 740; 6026; 523; 465
Version 2.0
Discipline Chemistry; Natural Sciences