Functional group interaction profiles: a general treatment of solvent effects on non-covalent interactions.
Functional group interaction profiles: a general treatment of solvent effects on non-covalent interactions.
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DOI：
10.1039/d0sc01288b
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发表时间：
2020-04-21
期刊：
影响因子：
8.4
通讯作者：
Hunter CA
中科院分区：
文献类型：
--
作者：
Driver MD;Williamson MJ;Cook JL;Hunter CA
溶剂化对超分子体系的行为有深远的影响，但这种影响即使在定性水平上也很难预测。官能团相互作用谱（FGIPs）提供了一种简单直观的方法来理解溶剂如何影响两个溶质官能团之间单点相互作用（如氢键）所产生的自由能贡献。已经开发了一种广义的理论方法，可以计算任何溶剂或溶剂混合物的FGIPs，并且已经生产了300种不同溶剂的FGIPs，提供了溶剂对非共价化学影响的全面描述。通过实验测量多种溶剂混合物中氢键配合物的缔合常数，验证了自由能的计算结果。计算得到的FGIPs很好地描述了极性溶质的溶剂化，非极性溶质在极性溶剂（如水）中的疏溶剂相互作用，以及溶剂混合物中的优先溶剂化。探索了FGIPs在药物设计、优化受体-配体相互作用以及溶剂选择的对映选择性催化中的应用，以优化选择性。官能团相互作用谱是预测溶剂对与非共价相互作用相关的自由能变化影响的定量工具。
Solvation has profound effects on the behaviour of supramolecular systems, but the effects can be difficult to predict even at a qualitative level. Functional group interaction profiles (FGIPs) provide a simple visual method for understanding how solvent affects the free energy contribution due to a single point interaction, such as a hydrogen bond, between two solute functional groups. A generalised theoretical approach has been developed, which allows calculation of FGIPs for any solvent or solvent mixture, and FGIPs for 300 different solvents have been produced, providing a comprehensive description of solvent effects on non-covalent chemistry. The free energy calculations have been validated using experimental measurements of association constants for hydrogen bonded complexes in multiple solvent mixtures. The calculated FGIPs provide good descriptions of the solvation of polar solutes, solvophobic interactions between non-polar solutes in polar solvents like water, and preferential solvation in solvent mixtures. Applications are explored of the use of FGIPs in drug design, for optimising receptor-ligand interactions, and in enantioselective catalysis for solvent selection to optimise selectivity. Functional group interaction profiles are a quantitative tool for predicting the effect of solvent on the free energy changes associated with non-covalent interactions.
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影响因子：
8.4
作者：
Hunter, Christopher A.
通讯作者：
Hunter, Christopher A.
影响因子：
3.3
作者：
Calero, Christian Solis;Farwer, Jochen;Vinter, Jeremy G.
通讯作者：
Vinter, Jeremy G.
影响因子：
8.4
作者：
Hunter, Christopher A.
通讯作者：
Hunter, Christopher A.
影响因子：
3.3
作者：
Amenta, Valeria;Cook, Joanne L.;Vinter, Jeremy G.
通讯作者：
Vinter, Jeremy G.
影响因子：
3.2
作者：
Amenta, Valeria;Cook, Joanne L.;Vinter, Jeremy G.
通讯作者：
Vinter, Jeremy G.