Binding of cyclic carboxylates to octa-acid deep-cavity cavitand.
Binding of cyclic carboxylates to octa-acid deep-cavity cavitand.
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环状羧酸盐与八酸深腔空配体的结合。
DOI：
10.1007/s10822-013-9690-2
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发表时间：
2014-04
影响因子：
3.5
通讯作者：
Gibb, Bruce C.
中科院分区：
文献类型：
--
作者：
Gibb, Corinne L. D.;Gibb, Bruce C.
作为蛋白质和配体建模的第四次统计评估（SAMPL 4，sampl.eyesopen.com）预测挑战的一部分，通过1H NMR和等温滴定量热法（ITC）的组合来确定九个客体（1-9）与八酸主体（OA）结合的缔合强度。在四硼酸钠缓冲（pH = 9.2）水溶液中的缔合常数范围从苯甲酸酯1的5.39 × 102 M−1到反式-4-甲基环己酸酯7的3.82 × 105 M−1。总的来说，这些最弱和最强结合客体的络合自由能之间的自由能差为ΔΔGº = 3.88 kcal mol−1。基于大量先前的研究，预期的结合强度顺序接近于实际获得的顺序。然而，客体3（4-乙基苯甲酸酯）的结合比最初估计的要强得多。
As part of the fourth Statistical Assessment of Modeling of Proteins and Ligands (SAMPL4, sampl.eyesopen.com) prediction challenge, the strength of association of nine guests (1–9) binding to octa-acid host (OA) was determined by a combination of 1H NMR and Isothermal Titration Calorimetry (ITC). Association constants in sodium tetraborate buffered (pH = 9.2) aqueous solution ranged from 5.39 × 102 M−1 in the case of benzoate 1, up to 3.82 × 105 M−1 for trans-4-methylcyclohexanoate 7. Overall, the free energy difference between the free energies of complexation of these weakest and strongest binding guests was ΔΔGº = 3.88 kcal mol−1. Based on a multitude of previous studies, the anticipated order of strength of binding was close to that which was actually obtained. However, the binding of guest 3 (4-ethylbenzoate) was considerably stronger than initially estimated.
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影响因子：
4.3
作者：
Laughrey, ZR;Gibb, CLD;Gibb, BC
通讯作者：
Gibb, BC
影响因子：
15
作者：
Gibb, Corinne L. D.;Gibb, Bruce C.
通讯作者：
Gibb, Bruce C.
影响因子：
3.3
作者：
Sun, Hao;Gibb, Corinne L. D.;Gibb, Bruce C.
通讯作者：
Gibb, Bruce C.
影响因子：
4.9
作者：
Liu, Simin;Gibb, Bruce C.
通讯作者：
Gibb, Bruce C.
影响因子：
2.1
作者：
Gibb CL;Gibb BC
通讯作者：
Gibb BC