1 to 10 of 51 Results
Feb 14, 2023 - HITS MBM
Riedmiller, Kai; Treyde, Wojtek; Gräter, Frauke, 2022, "Bond dissociation energies of X−H bonds in proteins [data]", https://doi.org/10.11588/data/AA3UAQ, heiDATA, V2
Knowledge of reliable X−H bond dissociation energies (X = C, N, O, S) for amino acids in proteins is key for studying the radical chemistry of proteins. X−H bond dissociation energies of model dipeptides were computed using the isodesmic reaction method at the BMK/6-31+G(2df,p) a... |
Feb 14, 2023 - HITS MBM
Riedmiller, Kai; Reiser, Patrick; Bobkova, Elizaveta; Maltsev, Kiril; Gryn’ova, Ganna; Friederich, Pascal; Gräter, Frauke, 2023, "Predicting reaction barriers of hydrogen atom transfer in proteins [data]", https://doi.org/10.11588/data/TGDD4Y, heiDATA, V1
Hydrogen atom transfer (HAT) reactions are important in many biological systems. As these reactions are hard to observe experimentally, it is of high interest to shed light on them using simulations. Here, we present a machine learning model based on graph neural networks for the... |
Feb 10, 2023 - Thomas Lab
Thomas, Franziska; Neitz, Hermann; Paul, Niels Benjamin; Häge, Florian; Lindner, Christina; Graebner, Roman; Kovermann, Michael, 2023, "Identification of novel functional mini-receptors by combinatorial screening of split-WW domains [Research Data]", https://doi.org/10.11588/data/SGN2CN, heiDATA, V1
β-Sheet motifs such as the WW domain are increasingly being explored as building blocks for synthetic biological applications. Since the sequence-structure relationships of β-sheet motifs are generally complex compared to the well-studied α-helical coiled coil (CC), other approac... |
Feb 6, 2023 - Bunz Group
Zhu Wu; Nikolai Hippchen; Jie Han; Lei Ji; Alexandra Friedrich; Ivo Krummenacher; Holger Braunschweig; Johannes Krebs; Michael Moos; Philipp Biegger; Olena Tverskoy; Steffen Maier; Christoph Lambert; Andreas Dreuw; Todd B. Marder; Jan Freudenberg; Uwe H. F. Bunz, 2023, "The Radical Anion and Dianion of Benzo[3,4]cyclobuta[1,2-b]phenazine [NMR data]", https://doi.org/10.11588/data/JCO0E4, heiDATA, V1
The data set includes the NMR data for the puplication: "The Radical Anion and Dianion of Benzo[3,4]cyclobuta[1,2-b]phenazine". We present the reduction of two azaarenes, featuring a single cyclobutadiene unit, to their radical anions and dianions. The reduced species were prepar... |
Feb 6, 2023 - Bunz Group
Maier, Steffen, 2023, "Substituted Cyclopentannulated Tetraazapentacenes [data]", https://doi.org/10.11588/data/AUTKBW, heiDATA, V1
Brominated pentannulated dihydrotetraazapentacenes were prepared by gold- or palladium-catalyzed 5-endo-dig cyclization of TIPS-ethynylated dihydrotetraazaacenes (TIPS = triisopropylsilyl). Post-functionalization was demonstrated by Sonogashira alkynylation and Rosenmund-von Brau... |
Feb 6, 2023 - Bunz Group
Maier, Steffen, 2023, "Azaarenes: 13 Rings in a Row by Cyclopentannulation [data]", https://doi.org/10.11588/data/CSP7AW, heiDATA, V1
Cyclopentannulation was explored as a strategy to access large, stable azaarenes. Buchwald-Hartwig coupling of previously reported di- and tetrabrominated cyclopentannulated N,N'-dihydrotetraazapentacenes furnished stable azaarenes with up to 13 six-membered rings in a row and a... |
Feb 1, 2023 - Blasco Group
Miriam Abad; Martina Nardi; Luis Oriol; Milagros Piñol; Eva Blasco, 2023, "Aqueous seeded RAFT polymerization for the preparation of self-assemblies containing nucleobase analogues [data]", https://doi.org/10.11588/data/U1O0NB, heiDATA, V1
Self-assemblies containing the nucleobase analogue 2,6-diacylaminopyridine (DAP) have been successfully prepared for the first time by aqueous seeded RAFT polymerization in high concentrations. For this purpose, a diblock copolymer containing poly(ethylene glycol) (PEG) and DAP p... |
Dec 19, 2022 - Thomas Lab
Werner, Marius; Pampel, Julius; Pham, Truc Lam; Thomas, Franziska, 2022, "Late-Stage Functionalisation of Peptides on the Solid Phase by an Iodination-Substitution Approach [Research Data]", https://doi.org/10.11588/data/RG2NHY, heiDATA, V1
The functionalisation of peptides at a late synthesis stage holds great potential, for example, for the synthesis of peptide pharmaceuticals, fluorescent biosensors or peptidomimetics. Here we describe an on-resin iodination-substitution reaction sequence on homoserine that is al... |
Dec 14, 2022 - Institute of Organic Chemistry - AK Mastalerz
Benke, Bahiru P.; Kirschbaum, Tobias; Graf, Jürgen; Gross, Jürgen; Mastalerz, Michael, 2022, "Dimeric and Trimeric Catenation of Giant Chiral [8+12] Imine Cubes Driven by Weak Supramolecular Interactions [Data]", https://doi.org/10.11588/data/HI9BJD, heiDATA, V1
Mechanically interlocked structures, such as catenanes or rotaxanes are fascinating synthetic targets and some are used for molecular switches and machines. Today, the vast majority of catenated structures are built upon macrocycles and only a very few examples of three-dimension... |
Dec 5, 2022 - AK Mastalerz- PhD related Material
Kirschbaum, Tobias, 2022, "Chirale polyzyklische aromatische Kohlenwasserstoffe mit Affensattel-Topologie [Data]", https://doi.org/10.11588/data/SHVINO, heiDATA, V1
In this thesis, the first chiral polycyclic aromatic hydrocarbon (PAH) with a monkey saddle topology is presented. Starting from a truxene building block that is readily preparatively accessible, the monkey saddle PAH could easily be obtained in three steps. By using additional f... |
