Computational and experimental studies of (2, 2)-bis (indol-1-yl-methyl) acetate suggest the importance of the hydrophobic effect in aromatic stacking interactions
YP Pang, JL Miller, PA Kollman
文献索引：Pang, Yuan-Ping; Miller, Jennifer L.; Kollman, Peter A. Journal of the American Chemical Society, 1999 , vol. 121, # 8 p. 1717 - 1725
To understand the driving forces of aromatic stacking interactions in water, we have performed conformational searches, molecular dynamics simulations, potential of mean force (PMF) and free energy perturbation (FEP) calculations, syntheses, and NMR studies on sodium (2, 2)-bis (indol-1-yl-methyl) acetate (1), sodium 3-indol-1-yl-2-methyl-propionate (2), and sodium 3-indol-1-yl-propionate (3). The conformational searches on 1 revealed ...
