541 to 550 of 738 Results
Jan 28, 2022 - SFB 1333 A4 - Traa group, ITC
Beurer, Ann-Katrin, 2022, "Replication data for: "Influence of the Template Removal Method on the Mechanical Stability of SBA-15"", https://doi.org/10.18419/DARUS-2268, DaRUS, V1
The manuscript describes the influence of the template removal method on the mechanical stability of SBA-15. First, the mechanical stability of calcined SBA-15 was investigated similar to known procedures from literature. The results of the literature were reproduced and confirmed. The main part of the manuscript deals with the mechanical stability... |
Markthaler, Daniel; Kraus, Hamzeh; Hansen, Niels, 2022, "Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'", https://doi.org/10.18419/DARUS-2109, DaRUS, V1
Binding affinities of seven drug molecules (G1-G7) towards a common receptor (cucurbit[8]uril, CB8) were estimated from molecular dynamics (MD) simulations in the scope of the recent SAMPL8 CB8 "Drugs of Abuse" challenge using the GROMACS MD package. To compare with experimental data, a scheme for correcting the raw simulation estimates was propose... |
Kraus, Hamzeh; Rybka, Julia; Hansen, Niels, 2022, "Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'", https://doi.org/10.18419/DARUS-488, DaRUS, V1
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for six simulations - two pore sizes of 9nm and 6nm, each with simulations of pure substrate, pure product and a mixture of both, each with benzene as solute. Both pore-sizes are func... |
Hagenlocher, Christian; Boley, Steffen, 2022, "Infrared imaging of laser based direct energy deposition of AlMg5 wire", https://doi.org/10.18419/DARUS-2242, DaRUS, V1, UNF:6:hJjhqJEMD0Y6k8xQqETXMw== [fileUNF]
The data shows temperature fields, which were recorded during laser-based direct energy deposition of AlMg5 wires by means of infrared imaging. All captured temperature fields are given as sequences of csv data. Each frame of the acquired image sequences is represented by its individual csv table, with its corresponding frame number. Three exemplar... |
Dec 22, 2021 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF
Musso, Janis; Schowner, Roman; Falivene, Laura; Cavallo, Luigi; Buchmeiser, Michael, 2021, "Replication data of Buchmeiser group for: "Predicting Catalytic Activity from 13CCH Alkylidene Chemical Shift in Cationic Tungsten Oxo Alkylidene N-Heterocyclic Carbene Complexes"", https://doi.org/10.18419/DARUS-2313, DaRUS, V1
All primary data files of measurements and processed data of the journal article mentioned under related publications from Buchmeiser group can be found here. Novel cationic tungsten oxo alkylidene NHC complexes have been synthesized and characterized. Their catalytic activity in the homo and cross metathesis of unfunctionalized olefins was extensi... |
Dec 17, 2021 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF
Hauser, Philipp Manuel; Frey, Wolfgang; Buchmeiser, Michael, 2021, "Replication data of Buchmeiser group for: "Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes"", https://doi.org/10.18419/DARUS-2297, DaRUS, V1
The synthesis of neutral tungsten sulfido alkylidene complexes as well as cationic tungsten alkylidene NHC complexes is outlined. The first tungsten sulfido alkylidene complexes for olefin metathesis reactions were synthesized. Alkylidyne complexes were used as precursors and were reacted with hydrogen sulfide to protonate the alkylidyne ligand. Da... |
Jeltsch, Albert; Bashtrykov, Pavel; Adam, Sabrina, 2021, "Deep enzymology data related to Adam et al.: Flanking sequences influence the activity of TET1 and TET2 methylcytosine dioxygenases and affect genomic 5hmC patterns", https://doi.org/10.18419/DARUS-2114, DaRUS, V2
Experimental procedures for deep enzymology reactions with randomized substrates: For analysis of flanking sequence preferences of the TET enzymes, a similar approach as described for DNMTs (Emperle et al., 2019; Gao et al., 2020; Adam et al., 2020; Dukatz et al., 2020) was used. Briefly, the following single-stranded oligonucleotides containing a... |
Dec 1, 2021 - Plastics-Active Enzymes Database
Buchholz, Patrick C. F., 2021, "GraphML files for sequence networks of PETases and PURases", https://doi.org/10.18419/DARUS-2054, DaRUS, V1
The GraphML files contain the sequence networks and annotated metadata for protein sequences. |
Dec 1, 2021 - Plastics-Active Enzymes Database
Buchholz, Patrick C. F., 2021, "Profile hidden Markov model for PETase homologues", https://doi.org/10.18419/DARUS-2055, DaRUS, V1, UNF:6:AEjnqfOrnimO5Q2xFDkQDw== [fileUNF]
Sixteen protein sequences for enzymes with known activity against polyethylene terephthalate (PET) were clustered using CD-HIT to derive a reduced set of twelve centroid sequences. These twelve protein sequences were aligned in a structure-guided multiple sequence alignment by T-COFFEE. A profile hidden Markov model (HMM) was derived from this mult... |
Acikalin, Hande; Ziegler, Felix; Buchmeiser, Michael, 2021, "Replication Data for: A Hard Templating Approach to Functional Mesoporous Poly(norborn-2-ene)-Based Monolithic Supports", https://doi.org/10.18419/DARUS-2243, DaRUS, V1, UNF:6:p82WcxeApActls7MElmKaA== [fileUNF]
All primary data files of measurements and processed data of the journal article mentioned under related publications from Buchmeiser group can be found here. Further experimental for reproduction of experiments can be found in the Supporting Information. We report on the first ROMP-derived, poly(norborn-2-ene)-based monolithic supports with such t... |
