Proteinopathy is characterized by the accumulation of aggregates a specific protein in target organ, tissue, or cell. The aggregation same can cause different pathologies as single adopt various amyloidogenic, disease-specific conformations. conformation governs interaction amyloid with other proteins that are prone to misfolding and, thus, determines spectrum concomitant pathologies. In this r...

Existing spectral quadrangulation methods are effective only for closed surfaces, because they cannot satisfactorily handle surfaces with boundaries or feature lines that need to be respected. We propose an extension to the spectral quadrangulation approach that ensures boundary/feature conformation. Our contributions include the formulation of a set of new boundary conditions and the introduct...

hybrid-density functional theory (b3lyp/def2-tzvpp) based method and nbointerpretation were used to investigate the conformational behavior of 1,2-dihalodisilanes[halo=f (1), cl (2), br (3), i (4)]. the b3lyp/def2-tzvpp results showed that the anticonformations of compounds 1-4 are more stable than their corresponding gaucheconformations. the stability of the anti conformation compared to the g...

Dimorphic biphenyl based Michael addition product displayed AIE in ethanol–water system and solid state owing to its highly twisted conformation. The quasi-isostructural nature of the two polymorphs resulted identical photo-physical behaviours.

One of the factors required for the antiviral activity of the synthetic nucleoside, ribavirin (1-beta-D-ribofuranosyl-1,2,4-triazole-3-carboxamide), is the ability of the molecule to adopt the substrate conformation specified by the enzyme for which it is a competitive inhibitor, inosine 5'-phosphate dehydrogenase (IMP:NAD+ oxidoreductase, EC 1.2.1.14). The calculated glycosidic minimum for rib...

One of the main components of lung alveoli is surfactant. DPPC (Dipalmitolphosphatidylcholine) is thepredominant lipid component in lung surfactant that is responsible for lowering surface tension in alveoli in thisarticle. We used a very approximate model with computational method of Ab initio to describe the interactionsbetween DPPC as important component of lung surfactant and some chemical ...

Ab initio calculations at HF/6-31G* level of theory for geometry optimization and MP2/6-31G*//HF/6-31G* for a single point total energy calculation are reported for the importantenergy-minimum conformations and transition-state geometries of 1, 3-diazacyclohepta-1, 2-diene (2) and 1, 3-diazacycloocta-1, 2-diene (3). The C2 symmetric twist-chair (2-TC)conformation of 2 is calculated to be 7.4 kJ...