캘릭스[6]아렌 에스테르 유도체의 알킬 암모늄 이온과의 착물형성에 대한 분자역학 계산 = Molecular Mechanics Calculation on the Complexes of Calix[6]aryl Ester Derivatives with Alkylammonium Ions

다국어 초록 (Multilingual Abstract)

In this study we perform a computer simulation for molecular recognition of calix[6]arene ester derivatives. We use molecular mechanics with ?? force field, and local charge of atoms which is used to calculate electrostatic energy term is calculated MPEOE method. Complexation of host and guest molecule is simulated by molecular dynamics. As a result, in the complexation of host and guest molecules, hydrogen bonding of carbonyl oxygen and ammonium ion is very important. And we can also find the most stable conformation of host molecule which can make a complex with ammonium ion as a guest molecule.