Paper Citing NAMD - Abstract
Liu, Peng; Shao, Xueguang; Chipot, Christophe; Cai, Wensheng
Complexation mechanism of cucurbit[6]uril with hexamethylene diammonium cations in saline solution
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16:24169-24172, 2014
Binding of cucurbit[6]uril (CB[6]) with the hexamethylene diammonium cation (HD2+) in the presence of sodium ions is elucidated at the atomic level. The most probable complex of CB[6] in saline solution is found to be CB[6]:Na+. A two-stage binding process of CB[6]:Na+ with HD2+ is proposed.
