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: Lee V., Kodchakorn K., Jitonnom J., Nimmanpipug P., Kongtawelert P., Premanode B.
• Format: Journal
• Published: 2017
• Online Access: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=77956870180&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/43226
• Institution: Chiang Mai University

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...