Dataset

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

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.

Chemical Info

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source
Version
Author Kraus, Hamzeh, Hansen, Niels
Maintainer DaRUS
Language
MetadataCreated 2023-05-08T19:13:09.110134
MetadataModified 2023-05-08T19:13:09.110141
MetadataPublished
Field Value
Measurement Technique
Measurement Variables