Physical Chemistry Chemical Physics · 2022 · 21 citations · 55 references
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and polymer desolvation when binding to the more hydrophobic polymers. These combined experimental and computational results demonstrate that metal binding in aqueous solution can be modulated not only by directly modifying the chelating groups, but also by altering the molecular environment around the chelating site, thus suggesting a new design principle for developing increasingly effective metal-chelating materials.
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Current Status of the AMOEBA Polarizable Force Field
Jay W. Ponder, Chuanjie Wu, Pengyu Ren et al. · The Journal of Physical Chemistry B · 2010 · 1.5K citations · Full text
Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins
Yue Shi, Zhen Xia, Jiajing Zhang et al. · Journal of Chemical Theory and Computation · 2013 · 725 citations · Full text