Adversarial attacks were initialized by displacing the ground-state geometry of ammonia by \(\delta \sim {{{\mathcal{N}}}(0,0.01\ {\AA} )\) for each coordinate. The resulting attack δ was optimized for 60 iterations using the Adam optimizer with learning rate of 0.01. The normalized ...
For each dimension the sections are colour-coded according to the geometry of the animal. f, Spearman correlations between the sections of the RNA tomography in each of the three dimensions. Epi: epidermis; Amb: ambulacrum. g, Expression profiles along the three dimensions of the RNA ...
Herein, we report a NO-activated PA probe for in vivo detection of encephalitis by tuning the molecular geometry and energy transformation processes. A strong donor-acceptor structure with increased conjugation can be obtained after NO treatment, along with the active intramolecular motion, ...
In the case of biofuels, a diverse set of enzymes needs to be used during industrial processes, which act synergistically to break down the polymeric structure of cellulose to simple sugars. Because cellulolytic enzymes have different and unique mechanisms of action, a mix of enzymes is sometimes ...
of the development of the lung are proper formation of airways and blood vessels. Optimal geometry and dimensions of these conduits allow efficient transport of the respiratory fluid media (air and blood) while granting large respiratory surface area, thin blood–gas (tissue) barrier, and large ...
[228] proposed that the binding of Fldx to MS-cob(II)alamin results in a change in the coordination geometry of the cobalt from five-coordination to four-coordination in which one-electron reduction potential raises ~100 mV. Whereas Stich et al. [229] proposed an increase of ~250 ...
Several diatomic ions ($O^{-}_{2}$ and $S^{-}_{2}$) have barriers intermediate between those of $NO^{-}_{2}$ and $PO^{-}_{2}$. When excitation to low lying electronic excited states produces a large change in molecular geometry, as in the cases of $NO^{-}_{2}$ and $...
Decrypting protein surfaces by combining evolution, geometry, and molecular docking Proteins, 87 (2019), pp. 952-965 Crossref View in Scopus Google Scholar 39 V. Chelliah, T.L. Blundell, J. Fernández-Recio Efficient restraints for protein–protein docking by comparison of observed amino acid su...
We then employed the recently developed geometry, frequency, non-covalent, extended tight binding (GFN-xTB) method, implemented in xTB42,43, to optimize these pairs and obtain preferred geometries that express the highest binding energy for all donor–acceptor combinations. Finally, these stable ...
However, the prevalence of defects in MOFs as discovered in recent works has challenged the conventional perception20,21,22. The defects could fundamentally alter the chemical environment23,24,25 as well as the spatial geometry and connectivity of the pore space26,27,28,29. It has been ...