Exploring the Basis for Substrate Discrimination in Flavin-Dependent Hydroxylase Catalysis with a Combined QM/MM Approach

Tweedy Sara; Benitez Attabey Rodriguez; Narayan Alison R. H.; Brooks Charles L. III; Wymore Troy

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Exploring the Basis for Substrate Discrimination in Flavin-Dependent Hydroxylase Catalysis with a Combined QM/MM Approach

机译：用组合的QM / MM方法探讨黄素依赖性羟化酶催化剂中基板辨别的基础

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来源
《Protein Science: A Publication of the Protein Society 》 |2018年第s1期| 共1页
作者
Tweedy Sara; Benitez Attabey Rodriguez; Narayan Alison R. H.; Brooks Charles L. III; Wymore Troy;
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Univ Michigan Ann Arbor MI 48109 USA;

Univ Michigan Ann Arbor MI 48109 USA;

Univ Michigan Ann Arbor MI 48109 USA;

Univ Michigan Ann Arbor MI 48109 USA;

Univ Michigan Ann Arbor MI 48109 USA;

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原文格式 PDF
正文语种 eng
中图分类生物化学 ;
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专利

1. Exploring the Basis for Substrate Discrimination in Flavin-Dependent Hydroxylase Catalysis with a Combined QM/MM Approach [J] . Tweedy Sara, Benitez Attabey Rodriguez, Narayan Alison R. H., Protein Science: A Publication of the Protein Society . 2018 ,第S1期

机译：用组合的QM / MM方法探讨黄素依赖性羟化酶催化剂中基板辨别的基础
2. Exploring the Dependence of QM/MM Calculations of Enzyme Catalysis on the Size of the QM Region [J] . Jindal Garima, Warshel Arieh The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2016 ,第37期

机译：探索酶催化的QM / MM计算对QM区域大小的依赖性
3. Insight into the promiscuous activity of human carbonic anhydrase against the cyanic acid substrate from a combined QM and QM/MM investigation [J] . P. Piazzetta, T. Marino, N. Russo Physical chemistry chemical physics: PCCP . 2014 ,第31期

机译：通过QM和QM / MM联合研究了解人碳酸酐酶对氰酸底物的混杂活性
4. ADSORPTIONS OF CH4 AND C2H4 ON MOP-28 BASEDCLUSTERS: A COMBINED QM AND QM/MM STUDY [C] . SAOWAPAK CHOOMWATTANA, PIPAT KHONGPRACHA, JUMRAS LIMTRAKUL International Symposium on Nanoporous Materials . 2008

机译：CH4和C2H4对MOP-28的CH4和C2H4的吸附：QM和QM / MM研究组合
5. Towards more realistic molecular modeling of catalysis with density functional theory: Combined QM/MM and ab initio molecular dynamics methods. [D] . Woo, Tommy Kwong. 1998

机译：借助密度泛函理论向更现实的催化分子建模：结合QM / MM和从头算分子动力学方法。
6. How Are Substrate Binding and Catalysis Affected by Mutating Glu127 and Arg161 in Prolyl-4-hydroxylase? A QM/MM and MD Study [O] . Amy Timmins, Sam P. de Visser 2017

机译：脯氨酰-4-羟化酶中的Glu127和Arg161突变如何影响底物的结合和催化作用？ QM / MM和MD研究
7. How Are Substrate Binding and Catalysis Affected by Mutating Glu127 and Arg161 in Prolyl-4-hydroxylase? A QM/MM and MD Study [O] . Timmins, Amy, De Visser, Samuel 2017

机译：如何在脯氨酰-4-羟化酶中突变Glu127和arg161对底物结合和催化作用？ Qm / mm和mD研究
8. QM/MM Metadynamics Study of the Direct Decarboxylation Mechanism for Orotidine-5'-monophosphate Decarboxylase using Two Different QM Regions: Acceleration too Small to Explain Rate of Enzyme Catalysis [R] . Staton, C., Feng, I., Kuo, W., 2007

机译：Qm / mm metadynamics研究使用两个不同Qm区域的乳清酸核苷-5'-一磷酸脱羧酶的直接脱羧机制：加速太小无法解释酶催化速率

Exploring the Basis for Substrate Discrimination in Flavin-Dependent Hydroxylase Catalysis with a Combined QM/MM Approach

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