نتایج جستجو برای: and coπ stacking interactions
تعداد نتایج: 16869577 فیلتر نتایج به سال:
Correction for ‘A computational probe granting insight into intra and inter-stacking interactions in squaraine dye derivatives’ by Krishna Chaitanya Gunturu et al. , Phys. Chem. 2021, DOI: 10.1039/D1CP01387D.
Intermolecular features like hydrogen bonding and π-type interactions play pivotal roles in stabilizing molecular structures in ionic liquids with planar rings and hydrogen-bond donors and acceptors. However, the delicate interplay among these interactions is complicated and depends on specific ion types. In this work, ab initio molecular dynamics simulations were performed to reveal competitiv...
Progesterone-receptor membrane component 1 (PGRMC1/Sigma-2 receptor) is a haem-containing protein that interacts with epidermal growth factor receptor (EGFR) and cytochromes P450 to regulate cancer proliferation and chemoresistance; its structural basis remains unknown. Here crystallographic analyses of the PGRMC1 cytosolic domain at 1.95 Å resolution reveal that it forms a stable dimer through...
In DNA, base pairs are involved in two reciprocal interactions: interbase hydrogen bonds and stacking. Furthermore, base pairs also undergo the effects of the external entities present in the biological environment, such as water molecules and cations. In this contribution, the double spontaneous mutation has been studied with hybrid theoretical tools in a DNA-embedded guanine-cytosine model ac...
Three flexible α,ω-bis(5,6-dimethylbenzimidazolyl)alkane ligands with different spacers were reacted with CdX2 (X = Cl, Br, I) hydrothermally, resulting in three coordination architectures, namely [CdI2(L)]n (1), [CdBr2(L)]n (2), and Cd2Cl4(L)2 (3) [L1 = 1,3-bis(5,6dimethylbenzimidazole)propane, L2 = 1,5-bis(5,6-dimethylbenzimidazole)pentane, L3 = 1,6bis(5,6-dimethylbenzimidazole)hexane]. They ...
The incorporation of the bicyclic cytosine analogue 7,8-dihydropyrido[2,3-d]pyrimidin-2-one (X) into DNA duplexes results in a significant enhancement of their stability (3-4 K per modification). To establish the effects of X on the local hydrogen-bonding and base stacking interactions and the overall DNA conformation, and to obtain insights into the correlation between the structure and stabil...
Using first principle methodologies, we investigate the subtle competition between σ H-bond and π stacking interaction between CO2 and imidazole either isolated, adsorbed on a gold cluster or adsorbed on a gold surface. These computations are performed using MP2 as well as dispersion corrected density functional theory (DFT) techniques. Our results show that the CO2 interaction goes from π-type...
Aromatic interactions are well-known players in molecular recognition but their catalytic role in biological systems is less documented. Here, we report that a conserved aromatic stacking interaction between dUTPase and its nucleotide substrate largely contributes to the stabilization of the associative type transition state of the nucleotide hydrolysis reaction. The effect of the aromatic stac...
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