Dataset

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

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.

Chemical Info

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source
Version
Author Kraus, Hamzeh, Rybka, Julia
Maintainer DaRUS
Language
MetadataCreated 2023-05-08T19:14:17.747036
MetadataModified 2023-05-08T19:14:17.747040
MetadataPublished
Field Value
Measurement Technique
Measurement Variables