Theoretical study of interactions between human adult hemoglobin and acetate ion by polarizable forc

• 作 者: XiuFen Yan (1) Nan Jiang (1)
• 机 构: 1.SchoolofChemistryandChemicalEngineering
• 出 处: 中国科学：化学英文版
• 发表日期: 2009年11期
• 关键词: POLARIZATION model FRAGMENTATION QM method HEMOGLOBIN interaction polarization m
• 基金项目: Supported by the National Natural Science Foundation of China (Grant No. 20825312),National Basic Research Program (Grant No. 2004CB719901),the Fok Ying Tong Education Foundation (Grant No. 111013)

A series of theoretical approaches,including conventional FF03 and FF03-based polarization model,as well as the generalized energy-based fragmentation(GEBF) quantum chemistry method,have been applied to investigate the interactions between acetate ion(CH3