Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution

• المؤلفون الرئيسيون: Kara E. Ranaghan, Darya Shchepanovska, Simon J. Bennie, Narin Lawan, Stephen J. Macrae, Jolanta Zurek, Frederick R. Manby, Adrian J. Mulholland
• التنسيق: دورية
• منشور في: 2019
• الموضوعات: Chemical Engineering; Chemistry; Computer Science; Social Sciences
• الوصول للمادة أونلاين: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85063146980&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/65455

© 2019 American Chemical Society. Combined quantum mechanics/molecular mechanics (QM/MM) methods are increasingly widely utilized in studies of reactions in enzymes and other large systems. Here, we apply a range of QM/MM methods to investigate the Claisen rearrangement of chorismate to prephenate,...