Molecular docking and molecular dynamics simulation analyses of urea with ammoniated and ammoxidized lignin

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• 作者：Wenzhuo Li ; ^{wzli@njfu.com.cn} ; Song Zhang ; Yingying Zhao ; Shuaiyu Huang ; Jiangshan Zhao
• 关键词：Ammoniated lignin ; Ammoxidized lignin ; Molecular dynamics simulations ; Molecular docking ; Urea
• 刊名：Journal of Molecular Graphics and Modelling
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：71
• 期：Complete
• 页码：58-69
• 全文大小：3332 K
• 卷排序：71

文摘

Ammoniated lignin from Mannich reaction is proposed as urea slow-release carrier. Molecular dynamics simulations and molecular docking were used. Interaction of urea with ammoniated and ammoxidized lignin was researched. Three types of interaction modes exist between urea and ammoniated lignin. Tg and δ of ammoniated and ammoxidized lignin were researched.