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

Index: Pang, Yuan-Ping; Miller, Jennifer L.; Kollman, Peter A. Journal of the American Chemical Society, 1999 , vol. 121, # 8 p. 1717 - 1725

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Citation Number: 50

Abstract

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 ...

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New N-pyridinyl (methyl)-indolalkanamides acting as topical inflammation inhibitors

Computational and experimental studies of (2, 2)-bis (indol-1-yl-methyl) acetate suggest the importance of the hydrophobic effect in aromatic stacking interactions

Abstract

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