Comparison of DFT and ab initio QM/MM methods for modelling reaction in chorismate synthase

• المؤلفون الرئيسيون: Lawan N., Ranaghan K.E., Manby F.R., Mulholland A.J.
• التنسيق: مقال
• اللغة: English
• منشور في: Elsevier 2014
• الوصول للمادة أونلاين: http://www.scopus.com/inward/record.url?eid=2-s2.0-84903707057&partnerID=40&md5=5e4ddfa423529ab4b1c462e38a67ee48; http://cmuir.cmu.ac.th/handle/6653943832/4888

Quantum mechanics/molecular mechanics (QM/MM) methods are a popular tool in the investigation of enzyme reactions. Here, we compare B3LYP density functional theory (DFT) and ab initio QM/MM methods for modelling the conversion of 5-enolpyruvylshikimate-3-phosphate to chorismate in chorismate synthas...