When interfaced to a liquid or gas chromatograph, the mass spectrometer functions as a powerful detector, providing structural information in real time on individual analytes as they elute from a chromatographic column. Depending on the operating characteristics of the mass spectrometer and the chromatog...
Molecules selected for the training set should include both active and inactive compounds with a wide variety of structural features that should be representative of the entire group; otherwise the ability to predict the activities of the compounds in the test set will be diminished (Kubinyi, 1998...
with UDP-sugar. Analysis of theAaNGT structure with the DALI server31revealed structural homology to three top hits:ApNGT (PDB entries 3Q3E, 3Q3I, and 3Q3H), the proteinO-fucosyltransferase SPINDLY fromArabidopsis thaliana(PDB entry 7Y4I) and theXanthomonas campestrisputativeO-GlcNAc transferase...
At this stage, the structural integrity of the HP35 structure remains robust, as evidenced by a high hydrogen bond number (24) and Q value (0.91), coupled with a low RMSD (0.27 nm). By 60 ns, the adhesion event intensifies, with one basal side of HP35 closely approaching the ...
Molecular dynamics (MD) simulations are essential tools in the field of drug discovery and the evaluation of the structural stability of ligand–protein complexes (Fatullayev et al.2023; Sayed et al.2023). Through the simulation of the ever-changing behavior of these complexes, scientists can ac...
The water soluble high-molecular polysaccharide which is displayed with chemical formula 1PROBLEM TO BE SOLVED: To provide an aqueous ink composition with excellent long term stability such as writing property and continuous ink flow property not only under ordinary temperatures but also under low or...
We have summarized our requirements for a systematic similarity threshold selection mechanism, which are: (1) ability to process large molecular datasets; (2) similarity measure independence; (3) use of structural chemical information only; (4) support the decision making process with well-defined ...
select article Synthesis, crystal growth, structural, spectral, laser threshold energy and dielectric properties of lithium L-tartrate monohydrate crystal Research articleAbstract only Synthesis, crystal growth, structural, spectral, laser threshold energy and dielectric properties of lithium L-tartrate monohyd...
Thus, a highly differentiated (MEL) state is associated with a higher burden of fixed structural aberrations, raising the possibility that this state is inherently less susceptible to perturbation by chemical or other microenvironmental signals, which may explain the higher prevalence of MEL samples in...
nature structural & molecular biology resources articleResource Open access Published: 27 May 2021 Retinoic acid signaling is critical during the totipotency window in early mammalian developmentAne Iturbide, Mayra L. Ruiz Tejada Segura, Camille Noll, Kenji Schorpp, Ina Rothenaigner, Elias...