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QM and QM/MM Methods Compared: Case Studies on Reaction Mechanisms of Metalloenzymes.
Borowski, Tomasz; Quesne, Matthew; Szaleniec, Maciej.
Afiliação
  • Borowski T; Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Kraków, Poland.
  • Quesne M; Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Kraków, Poland; Manchester Institute of Biotechnology and Faculty of Life Sciences, The University of Manchester, Manchester, United Kingdom.
  • Szaleniec M; Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Kraków, Poland. Electronic address: ncszalen@cyfronet.pl.
Adv Protein Chem Struct Biol ; 100: 187-224, 2015.
Article em En | MEDLINE | ID: mdl-26415845
ABSTRACT
The review focus is a comparison of QM and QM/MM modeling techniques applied to study of metalloenzymes. The chapter aim is to highlight many of the advantages and potential pitfalls of the exciting and revolutionary QM/MM techniques using both large QM/MM systems and QM-only modeling as references. The review is illustrated by case studies for isopenicillin N synthase, ethylbenzene dehydrogenase, cytochrome P450 enzyme, AlkB DNA repair enzyme as well as 4-hydroxyphenylpyruvate dioxygenase. We find many advantages in various QM/MM techniques, over the more traditional QM cluster approaches, while at the same time offering some advice about how to avoid potential complications arising from some of these approaches' most notable drawbacks. We conclude that while there will always be an important role for QM cluster models, in computational studies, the revolutionary developments in QM/MM techniques open a bright and exciting future of new research.
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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Oxirredutases / Proteínas de Bactérias / Sistema Enzimático do Citocromo P-450 / Dioxigenases / 4-Hidroxifenilpiruvato Dioxigenase Limite: Humans Idioma: En Ano de publicação: 2015 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Oxirredutases / Proteínas de Bactérias / Sistema Enzimático do Citocromo P-450 / Dioxigenases / 4-Hidroxifenilpiruvato Dioxigenase Limite: Humans Idioma: En Ano de publicação: 2015 Tipo de documento: Article