Aromatic amino acid residues are often present in carbohydrate-binding sites of proteins. These binding sites are characterized by a placement of a carbohydrate moiety in a stacking orientation to an aromatic ring. This arrangement is an example of CH/pi interactions. Ab initio interaction energies for 20 carbohydrate-aromatic complexes taken from 6 selected ultra-high resolution X-ray structur...

هدف: هدف این پژوهش مقایسه اثربخشی امیددرمانی و معنویت درمانی بر کیفیت زندگی، قند خون فشار زنان میانسال مبتلا به دیابت نوع دو بود. روش: حاضر نیمه آزمایشی با طرح پیش آزمون- پس پیگیری گروه گواه جامعه آماری شامل تمام 2 مراجعه کننده مرکز تحقیقات دیابت، متابولیسم غدد شهر تهران در سال 1399 بودند که ‏45 نفر شیوه نمونه‌گیری دسترس انتخاب صورت تصادفی آزمایش یک (هر 15 نفر) قرار گرفتند. ابزار پرسشنامه کوتاه...

Second order Rayleigh Schrödinger perturbation theory is applied to calculate the correlation energy contribution to the London dispersion interaction to approximate the interaction of the He and Ne with the MgO(100) surface; single particle orbitals using either Hartree-Fock theory or hybrid-exchange density functional theory are used as the reference state.

Correlated ab initio wave function calculations using MP2/aug-cc-pVTZ model chemistry have been performed for three test sets of gas phase saccharide conformations to provide reference values for their relative energies. The test sets consist of 15 conformers of α- and β-d-allopyranose, 15 of 3,6-anhydro-4-O-methyl-d-galactitol, and four of β-d-glucopyranose. For each set, conformational energi...

We present an exhaustive study of more than 250 ab initio potential energy surfaces (PESs) of the model dipeptide HCO-L-Ala-NH(2). The model chemistries (MCs) investigated are constructed as homo- and heterolevels involving possibly different RHF and MP2 calculations for the geometry and the energy. The basis sets used belong to a sample of 39 representants from Pople's split-valence families, ...

Saccharopine reductase from Magnaporthe grisea, an NADPH-containing enzyme in the α-aminoadipate pathway, catalyses the formation of saccharopine, a precursor to L-lysine, from the substrates glutamate and α-aminoadipate-δ-semialdehyde. Its catalytic mechanism has been investigated using quantum mechanics/molecular mechanics (QM/MM) ONIOM-based approaches. In particular, the overall catalytic p...

More than 70 unique micro-hydrated structures of pyrimidine, ranging in size from 1 to 7 water molecules, have been characterized with the B3LYP density functional and the 6-311++G(2df,2pd) triple-ζ split-valence basis set. Explicitly correlated MP2-F12 single-point computations were performed on each structure with a correlation consistent triple-ζ basis set to estimate the relative and dissoc...