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Search for "occupancy" in Full Text gives 57 result(s) in Beilstein Journal of Organic Chemistry.
Why a diaminopyrrolic tripodal receptor binds mannosides in acetonitrile but not in water?
Beilstein J. Org. Chem. 2014, 10, 1513–1523, doi:10.3762/bjoc.10.156
- Titration curve of the receptor The titration curve of the receptor was obtained by averaging the occupancy of all titrable amine groups at each pH value over 270 ns (last 90 ns of each replicate). The total titration curve (Figure 2a) shows a clear plateau between pH 4.0 and 7.0, approximately. In these
Synthesis and evaluation of cell-permeable biotinylated PU-H71 derivatives as tumor Hsp90 probes
Beilstein J. Org. Chem. 2013, 9, 544–556, doi:10.3762/bjoc.9.60
- bound to a substantial fraction of oncogenic Hsp90 molecules. Specifically, K562 is a human leukemia cell line dependent on Hsp90 for survival [13]. Thus, in such cells, occupancy of Hsp90’s regulatory pocket by small molecules results in inhibition of its cancer-sheltering properties, leading to cell
Inclusion of the insecticide fenitrothion in dimethylated-β-cyclodextrin: unusual guest disorder in the solid state and efficient retardation of the hydrolysis rate of the complexed guest in alkaline solution
Beilstein J. Org. Chem. 2013, 9, 106–117, doi:10.3762/bjoc.9.14
- components B and C, with respective site-occupancy factors (sofs) 0.44 and 0.29, adopt the same orientation, their phosphorothioate groups being located near the primary side of host molecule B (analogous to the situation in host molecule A). However, the third guest component E, with the lowest sof (0.27
The use of glycoinformatics in glycochemistry
Beilstein J. Org. Chem. 2012, 8, 915–929, doi:10.3762/bjoc.8.104
- CHARMM [97] input files from PDB files that contain carbohydrates. Various tools to predict the occupancy state of potential glycosylation sites from protein sequence data are available as well (Table 5). If a protein–carbohydrate complex is to be modeled, generally available docking tools such as
Synthesis of 2,6-disubstituted tetrahydroazulene derivatives
Beilstein J. Org. Chem. 2012, 8, 693–698, doi:10.3762/bjoc.8.77
- position 6; however, additional H-atoms at C(4) and C(8), each with only 50% occupancy, were found. Acid 8 was further condensed [23] with p-cyanophenol in the presence of SOCl2 and DMAP in dichloromethane to obtain the corresponding ester. The GC analysis of the product mixture indicated the presence of
Redox-active tetrathiafulvalene and dithiolene compounds derived from allylic 1,4-diol rearrangement products of disubstituted 1,3-dithiole derivatives
Beilstein J. Org. Chem. 2010, 6, 1002–1014, doi:10.3762/bjoc.6.113
- solution was obtained via direct methods and refined [34] by full-matrix least-squares on F2, with hydrogens included in idealised positions. There is rotational disorder of a thiophene moiety in 28, where C10 and S4 occupy the same position in the ring with a site occupancy of 50%. Supplementary data for
Inversion symmetry and local vs. dispersive interactions in the nucleation of hydrogen bonded cyclic n-mer and tape of imidazolecarboxamidines
Beilstein J. Org. Chem. 2008, 4, No. 23, doi:10.3762/bjoc.4.23
- occupancy. Tetramer 9a does not suffer from this ambiguity; it is approximately an open dimer of Ci dimers with large θ of alternating sign. The molecules in the trimer and tetramer are unrelated by symmetry; Z' = 3 and 4 respectively. A comparison of the calculated stabilities of the sets of hydrogen-bound
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