Influence of metal cofactors and water on the catalytic mechanism of creatininase-creatinine in aqueous solution from molecular dynamics simulation and quantum study

• Main Authors: Vannajan Sanghiran Lee, Kanchanok Kodchakorn, Jitrayut Jitonnom, Piyarat Nimmanpipug, Prachya Kongtawelert, Bhusana Premanode
• 格式: 雜誌
• 出版: 2018
• 主題: Chemistry; Computer Science; Pharmacology, Toxicology and Pharmaceutics
• 在線閱讀: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=77956870180&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/50657

The reaction mechanism of creatinine-creatininase binding to form creatine as a final product has been investigated by using a combined ab initio quantum mechanical/molecular mechanical approach and classical molecular dynamics (MD) simulations. In MD simulations, an X-ray crystal structure of the c...