Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'https://doi.org/10.18419/darus-477Kraus, HamzehRybka, JuliaDaRUS2019-12-042020-03-20T13:04:12ZThis 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.ChemistryZiegler, Felix; Teske, Johannes; Elser, Iris; Dyballa, Michael; Frey, Wolfgang; Kraus, Hamzeh; Hansen, Niels; Rybka, Julia; Tallarek, Ulrich; Buchmeiser, Michael R (2019): Olefin Metathesis in Confined Geometries: A Biomimetic Approach toward Selective Macrocyclization. In: Journal of the American Chemical Society., doi, 10.1021/jacs.9b08776, https://doi.org/10.1021/jacs.9b087762019-12-04Kraus, Hamzeh2019-10-15Input files for molecular dynamics simulations with GROMACS.CC BY 4.0