Application of QM/MM Methods in Theoretical Studies of Enzyme Catalysis

机译：QM / MM方法在酶催化的理论研究中的应用

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摘要

The QM/MM methods enjoy considerable attention recently due to their successful application on various complex systems. This paper gives brief introduction of the development of QM/MM methods. Then we focus our attention to the most recent applications in studies of enzyme catalysis.

机译：QM / MM方法最近享有相当大的关注，因为它们在各种复杂系统上的应用程序成功。本文简要介绍了QM / MM方法的开发。然后我们将注意力集中在酶催化研究中的最新应用。

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来源
《Conference on Theory and applications of computational chemistry》|2009年||共8页
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作者
Xi-Jun Wang; Cong-Ying Dai; Yuan-Li Zhang; Dong-Qing Wei;
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正文语种
中图分类化学计算、化学统计;
关键词
QM/MM; Enzyme Catalysis;

机译：qm / mm;酶催化;

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1. Theoretical studies of RNA catalysis: hybrid QM/MM methods and their comparison with MD and QM. [J] . Banas P, Jurecka P, Walter NG Methods: A Companion to Methods in Enzymology . 2009,第2期

机译：RNA催化的理论研究：混合QM / MM方法及其与MD和QM的比较。
2. Enzyme Promiscuity in Enolase Superfamily. Theoretical Study of o-Succinylbenzoate Synthase Using QM/MM Methods [J] . Sanchez-Tarin Maria, Swiderek Katarzyna, Roca Maite, The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2015,第5期

机译：烯醇化酶超家族中的酶混杂。 QM / MM方法对邻琥珀酰苯甲酸酯合酶的理论研究
3. 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 [J] . Courtney L.Stanton, I-Feng W.Kuo, Christopher J.Mundy The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2007,第43期

机译：使用两个不同的QM区域对Orotidine-5'-单磷酸脱羧酶的直接脱羧机理的QM / MM动力学研究：加速太小以至于无法解释酶的催化速率
4. Application of QM/MM Methods in Theoretical Studies of Enzyme Catalysis [C] . Xi-Jun Wang, Cong-Ying Dai, Yuan-Li Zhang, Conference on Theory and applications of computational chemistry . 2009

机译：QM / MM方法在酶催化的理论研究中的应用
5. Using quantum mechanics (QM) and mixed quantum mechanics/molecular mechanics (QM/MM) methods to study reaction mechanisms in enzymes. [D] . Gherman, Benjamin Frank. 2003

机译：使用量子力学（QM）和混合量子力学/分子力学（QM / MM）方法研究酶的反应机理。
6. Theoretical studies of RNA catalysis: Hybrid QM/MM methods and their comparison with MD and QM [O] . Pavel Banáš, Petr Jurečka, Nils G. Walter, -1

机译：RNA催化的理论研究：杂交QM / MM方法及其与MD和QM的比较
7. Theoretical studies of RNA catalysis: Hybrid QM/MM methods and their comparison with MD and QM [O] . Pavel Banáš, Petr Jurečka, Nils G. Walter, 2009

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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

Application of QM/MM Methods in Theoretical Studies of Enzyme Catalysis

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