Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'

DOI

This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files (directory Mdp) are provided for four simulations - a 2.5 nm pore with one catalyst molecule, a 2.5 nm pore with two catalyst molecules, a 5 nm pore, and a 6 nm pore, all without surface functionalization. The simulation is divided into three steps, an energy-minimization, an NVT equilibration, and an NVT production simulation run. Provided structure files are of an already equilibrated system. Object files are supplied which can be used to load the generated pores into PoreMS for later alteration and analysis. Additionally, short movies can be viewed for the different systems. In the results section, figures from the supporting information are shown.

Identifier
DOI https://doi.org/10.18419/darus-1752
Related Identifier https://doi.org/10.1021/acscatal.1c03057
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/darus-1752
Provenance
Creator Kraus, Hamzeh ORCID logo; Hansen, Niels ORCID logo
Publisher DaRUS
Contributor Kraus, Hamzeh; Hansen, Niels
Publication Year 2021
Funding Reference Deutsche Forschungsgemeinschaft 358283783 - SFB 1333
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Kraus, Hamzeh (Universität Stuttgart); Hansen, Niels (Universität Stuttgart)
Representation
Resource Type Input files for molecular dynamics simulations with GROMACS.; Dataset
Format application/octet-stream; application/vnd.shana.informed.formtemplate; application/pdf; application/x-tgif; video/mp4
Size 605; 6484; 7961668; 7962082; 7053331; 6914848; 43995; 27919; 335; 2077; 1661; 2313466; 2313592; 1982410; 1900057; 1007; 3170; 31863; 4385; 49463; 1768; 9478942; 9504441; 8193853; 7244378; 9367093; 9392595; 8110246; 7181335; 3350; 38074; 1712; 1163; 3620; 39544; 6330; 5771; 2603; 2737; 2763; 354833218; 475338419; 743973536; 838961361
Version 1.0
Discipline Chemistry; Natural Sciences