DeepICL employs two additional dummy atoms that only hold positional information, the center-of-mass and the atom-of-interest, to assist the ligand design process as in the work of cG-SchNet48. The center-of-mass of the original ligand roughly determines the global position of a ligand to ...
The natural products synthesized by organisms that were living a long time ago gave rise to their molecular fossils. These can consist of either the original unchanged compounds or they may undergo peripheral transformations in which their skeletons rema
14) confirm the successful grafting of histidine onto CDA through the Schiff-base reaction with the stoichiometric ratio of 1:4 (CD:His). The high-resolution ESI mass spectra of the other CDAAs (Supplementary Fig. 15) and the fluorescence intensity variations with the increasing amount of AAs ...
Molecular mechanisms of crucifers host resistance against biotrophs have been revealed in different Brassica species during host–pathogen interactions at different stages of host growth and disease development. The R-genes and QTLs have been identified, functionally characterized, and molecularly mapped on...
where F is the atomic force, r is the atom co-ordinate vector, and m is the atom mass. Given the large number of molecules, the workload is too large for analytical algorithms. Therefore, when studying atom velocities and co-ordinates, the finite difference method is usually employed to ...
We investigate thermo-optical and mass diffusion properties of the sample and present quantitative characterization of Soret, mass and thermal diffusion coefficients. The results reveal that the temperature gradient induced in the experiments causes the migration of micelles from hotter to colder regions ...
Humic substances (HS) are complex mixtures of natural organic material which are found almost everywhere in the environment, and particularly in soils, sediments, and natural water. HS play key roles in many processes of paramount importance, such as plant growth, carbon storage, and the fate of...
The molar mass of a compound is {eq}92 \ g / mol {/eq}. What is the molecular formula for a sample containing {eq}0.606 \ g {/eq} nitrogen and {eq}1.390 \ g {/eq} oxygen? Molecular formula The molecular formula is th...
Immunometabolism, which is the metabolic reprogramming of anaerobic glycolysis, oxidative phosphorylation, and metabolite synthesis upon immune cell activation, has gained importance as a regulator of the homeostasis, activation, proliferation, and diffe
Also, every entity in the Ester class is a member of its parent class, GroupContainingOxygen. It is important to note that the subclass relations are transitive, implying that the ReactiveNonmetals class is also a subclass of the Element class. However, since literal names can be insufficient...