scholarly journals A thorough experimental study of CH/π interactions in water: quantitative structure–stability relationships for carbohydrate/aromatic complexes

2015 ◽  
Vol 6 (11) ◽  
pp. 6076-6085 ◽  
Author(s):  
Ester Jiménez-Moreno ◽  
Gonzalo Jiménez-Osés ◽  
Ana M. Gómez ◽  
Andrés G. Santana ◽  
Francisco Corzana ◽  
...  
Keyword(s):  
Experimental Study ◽  
Combinatorial Analysis ◽  
Structure Stability ◽  
Quantitative Structure ◽  
Structural Determinants ◽  
Π Interactions ◽  
Aromatic Complexes

A dynamic combinatorial analysis of carbohydrate/aromatic complexes clarifies the structural determinants and origins of these important interactions in water.

scholarly journals Quantitative Structure-Activity Relationship of Various Endogenous Estrogen Metabolites for Human Estrogen Receptor α and β Subtypes: Insights into the Structural Determinants Favoring a Differential Subtype Binding

Endocrinology ◽  
2006 ◽  
Vol 147 (9) ◽  
pp. 4132-4150 ◽  
Author(s):  
Bao Ting Zhu ◽  
Gui-Zhen Han ◽  
Joong-Youn Shim ◽  
Yujing Wen ◽  
Xiang-Rong Jiang
Keyword(s):  
Estrogen Receptor ◽  
Binding Affinity ◽  
Quantitative Structure Activity Relationship ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Structural Determinants ◽  
Structure Activity ◽  
Preferential Binding ◽  
Human Estrogen Receptor ◽  
Endogenous Estrogen

To search for endogenous estrogens that may have preferential binding affinity for human estrogen receptor (ER) α or β subtype and also to gain insights into the structural determinants favoring differential subtype binding, we studied the binding affinities of 74 natural or synthetic estrogens, including more than 50 steroidal analogs of estradiol-17β (E2) and estrone (E1) for human ERα and ERβ. Many of the endogenous estrogen metabolites retained varying degrees of similar binding affinity for ERα and ERβ, but some of them retained differential binding affinity for the two subtypes. For instance, several of the D-ring metabolites, such as 16α-hydroxyestradiol (estriol), 16β-hydroxyestradiol-17α, and 16-ketoestrone, had distinct preferential binding affinity for human ERβ over ERα (difference up to 18-fold). Notably, although E2 has nearly the highest and equal binding affinity for ERα and ERβ, E1 and 2-hydroxyestrone (two quantitatively predominant endogenous estrogens in nonpregnant woman) have preferential binding affinity for ERα over ERβ, whereas 16α-hydroxyestradiol (estriol) and other D-ring metabolites (quantitatively predominant endogenous estrogens formed during pregnancy) have preferential binding affinity for ERβ over ERα. Hence, facile metabolic conversion of parent hormone E2 to various metabolites under different physiological conditions may serve unique functions by providing differential activation of the ERα or ERβ signaling system. Lastly, our computational three-dimensional quantitative structure-activity relationship/comparative molecular field analysis of 47 steroidal estrogen analogs for human ERα and ERβ yielded useful information on the structural features that determine the preferential activation of the ERα and ERβ subtypes, which may aid in the rational design of selective ligands for each human ER subtype.

Experimental Study of the Cooperativity of CH−π Interactions

2014 ◽  
Vol 16 (13) ◽  
pp. 3520-3523 ◽  
Author(s):  
Chen Zhao ◽  
Ping Li ◽  
Mark D. Smith ◽  
Perry J. Pellechia ◽  
Ken D. Shimizu
Keyword(s):  
Experimental Study ◽  
Π Interactions

Modification of Ni-Cr-Co-Mo-Nb-Ti-Al Superalloy for USC Power Plant Application at Temperature above 750°C

2007 ◽  
Vol 561-565 ◽  
pp. 471-476 ◽  
Author(s):  
Xi Shan Xie ◽  
Shuang Qun Zhao ◽  
Jian Xin Dong ◽  
Gaylord D. Smith ◽  
B.A. Baker ◽  
...  
Keyword(s):  
Experimental Study ◽  
Power Plant ◽  
Influencing Factors ◽  
Power Plants ◽  
Structure Stability ◽  
Nickel Base Superalloy ◽  
Long Time ◽  
Nickel Base ◽  
Type Nickel ◽  
Base Superalloy

A recent developed Ni-Cr-Co-Mo-Nb-Ti-Al type nickel-base superalloy, INCONEL 740, has been selected for the application of USC boilers at the temperature above 750°C. This paper focuses on the structure stability improvement of this alloy. Phase computation by Thermo-Calc has been adopted to study main influencing factors on precipitating phases of the alloy and the results show that the ratio of Al/Ti plays an important role. Four new modified alloys in adjustment of Al and Ti contents and in control of Si level were designed and melted for experimental study. The results indicate that the modified alloys exhibit more stable structure stability at 750, 800 and 850°C long time exposure. The newly developed alloy can be adopted for engineering production and application for USC power plants at temperature above 750°C.

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