Multiscale modeling of enzymes: QM‐cluster, QM/MM, and QM/MM/MD: A tutorial review

Ahmadi Shideh; Barrios Herrera Lizandra; Chehelamirani Morteza; Hosta? Ji?í; Jalife Said; Salahub Dennis R.

摘要

Abstract >Exemplars of the state of the art in modeling enzymes are reviewed through a selection of works from leading schools using QM‐only cluster models, QM/MM models and QM/MM/MD models. A computational protocol is proposed, intended to guide neophytes through the myriad of methodological choices that are necessary for the successful study of chemical reactions in the complex enzymatic environment. </abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> <div class="translation abstracttxt"> <span class="zhankaihshouqi fivelineshidden" id="abstract"> <span>机译：</span><Abstract Type =“main”> <标题类型=“main”>抽象</ title> >通过使用QM-ocking学校的主要作品进行建模酶中的最新状态的示例，QM / MM型号和QM / MM / MD型号。提出了一种计算协议，旨在通过无数的方法论选择来引导新的方法，这是在复杂酶促环境中成功研究化学反应所必需的。</ p> </摘要> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> </div> <div class="record"> <h2 class="all_title" id="enpatent33" >著录项</h2> <ul> <li> <span class="lefttit">来源</span> <div style="width: 86%;vertical-align: text-top;display: inline-block;"> <a href='/journal-foreign-21753/'>《International Journal of Quantum Chemistry》</a> <b style="margin: 0 2px;">|</b><span>2018年第9期</span><b style="margin: 0 2px;">|</b><span>共34页</span> </div> </li> <li> <div class="author"> <span class="lefttit">作者</span> <p id="fAuthorthree" class="threelineshidden zhankaihshouqi"> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Ahmadi Shideh&option=202" target="_blank" rel="nofollow">Ahmadi Shideh;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Barrios Herrera Lizandra&option=202" target="_blank" rel="nofollow">Barrios Herrera Lizandra;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Chehelamirani Morteza&option=202" target="_blank" rel="nofollow">Chehelamirani Morteza;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Hosta? Ji?í&option=202" target="_blank" rel="nofollow">Hosta? Ji?í;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Jalife Said&option=202" target="_blank" rel="nofollow">Jalife Said;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Salahub Dennis R.&option=202" target="_blank" rel="nofollow">Salahub Dennis R.;</a> </p> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zkzz" style="display: none;">展开▼</span> </div> </li> <li> <div style="display: flex;"> <span class="lefttit">作者单位</span> <div style="position: relative;margin-left: 3px;max-width: 639px;"> <div class="threelineshidden zhankaihshouqi" id="fOrgthree"> <p>Department of ChemistryCMS ‐ Centre for Molecular Simulation IQST‐ Institute for Quantum Science and Technology and Quantum Alberta University of Calgary 2500 University Drive N.W.Calgary AB Canada T2N 1N4;</p> <p>Department of ChemistryCMS ‐ Centre for Molecular Simulation IQST‐ Institute for Quantum Science and Technology and Quantum Alberta University of Calgary 2500 University Drive N.W.Calgary AB Canada T2N 1N4;</p> <p>Department of ChemistryCMS ‐ Centre for Molecular Simulation IQST‐ Institute for Quantum Science and Technology and Quantum Alberta University of Calgary 2500 University Drive N.W.Calgary AB Canada T2N 1N4;</p> <p>Department of ChemistryCMS ‐ Centre for Molecular Simulation IQST‐ Institute for Quantum Science and Technology and Quantum Alberta University of Calgary 2500 University Drive N.W.Calgary AB Canada T2N 1N4;</p> <p>Department of ChemistryCMS ‐ Centre for Molecular Simulation IQST‐ Institute for Quantum Science and Technology and Quantum Alberta University of Calgary 2500 University Drive N.W.Calgary AB Canada T2N 1N4;</p> <p>Department of ChemistryCMS ‐ Centre for Molecular Simulation IQST‐ Institute for Quantum Science and Technology and Quantum Alberta University of Calgary 2500 University Drive N.W.Calgary AB Canada T2N 1N4;</p> </div> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zhdw" style="display: none;">展开▼</span> </div> </div> </li> <li > <span class="lefttit">收录信息</span> <span style="width: 86%;vertical-align: text-top;display: inline-block;"></span> </li> <li> <span class="lefttit">原文格式</span> <span>PDF</span> </li> <li> <span class="lefttit">正文语种</span> <span>eng</span> </li> <li> <span class="lefttit">中图分类</span> <span><a href="https://www.zhangqiaokeyan.com/clc/1186.html" title="物理化学（理论化学）、化学物理学">物理化学（理论化学）、化学物理学;</a></span> </li> <li class="antistop"> <span class="lefttit">关键词</span> <p style="width: 86%;vertical-align: text-top;"> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=density functional theory&option=203" rel="nofollow">density functional theory;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=multiscale modeling of enzymes&option=203" rel="nofollow">multiscale modeling of enzymes;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=QM‐cluster models&option=203" rel="nofollow">QM‐cluster models;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=QM/MM models&option=203" rel="nofollow">QM/MM models;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=QM/MM/MD models&option=203" rel="nofollow">QM/MM/MD models;</a> </p> <div class="translation"> 机译：密度函数理论;酶的多尺度建模;QM簇模型;QM / MM型号;QM / MM / MD型号; </div> </li> </ul> </div> </div> <div class="literature cardcommon"> <div class="similarity "> <h3 class="all_title" id="enpatent66">相似文献</h3> <div class="similaritytab clearfix"> <ul> <li class="active" >外文文献</li> <li >中文文献</li> <li >专利</li> </ul> </div> <div class="similarity_details"> <ul > <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704019755811.html">Multiscale modeling of enzymes: QM‐cluster, QM/MM, and QM/MM/MD: A tutorial review</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Ahmadi Shideh&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Ahmadi Shideh,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Barrios Herrera Lizandra&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Barrios Herrera Lizandra,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Chehelamirani Morteza&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Chehelamirani Morteza,</a> <a href="/journal-foreign-21753/" target="_blank" rel="nofollow" class="tuijian_authcolor">International Journal of Quantum Chemistry .</a> <span>2018</span><span>,第9期</span> </span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：酶的多尺度建模：QM簇，QM / mm和QM / MM / MD：教程评论</span> </p> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/070403212223.html">New insights in the catalytic mechanism of tyrosine ammonia-lyase given by QM/MM and QM cluster models</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Pinto Gaspar P.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Pinto Gaspar P.,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Ribeiro Antonio J. M.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Ribeiro Antonio J. M.,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Ramos Maria J.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Ramos Maria J.,</a> <a href="/journal-foreign-19505/" target="_blank" rel="nofollow" class="tuijian_authcolor">Archives of Biochemistry and Biophysics .</a> <span>2015</span><span>,第Null期</span> </span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：QM / MM和QM簇模型对酪氨酸氨解酶催化机理的新见解</span> </p> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704025449578.html">QM and QM/MM umbrella sampling MD study of the formation of Hg(II)-thymine bond: Model for evaluation of the reaction energy profiles in solutions with constant pH</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> </a> <a href="/journal-foreign-34012/" target="_blank" rel="nofollow" class="tuijian_authcolor">Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological .</a> <span>2020</span><span>,第15a16期</span> </span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：QM和QM / MM伞采样MD研究HG（II）-Thymine键的形成：恒定pH值溶液中反应能量谱的模型</span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/academic-conference-foreign_meeting-207408_thesis/020514260021.html">Molecular dynamic simulations and QM/MM studies addressed to build an active Tryptophan Synthase model. A critical enzyme to treat tuberculosis</a> <b>[C]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Carla S. Silva Teixeira&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Carla S. Silva Teixeira,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Sérgio F. Sousa&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Sérgio F. Sousa,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Nuno M.F.S.A. Cerqueira&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Nuno M.F.S.A. Cerqueira </a> <a href="/conference-foreign-207408/" target="_blank" rel="nofollow" class="tuijian_authcolor">IEEE Portuguese Meeting in Bioengineering .</a> <span>2019</span> </span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：致力于建立动态色氨酸合酶模型的分子动力学模拟和QM / MM研究。治疗肺结核的关键酶</span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/academic-degree-foreign_mphd_thesis/02061325322.html">Using quantum mechanics (QM) and mixed quantum mechanics/molecular mechanics (QM/MM) methods to study reaction mechanisms in enzymes.</a> <b>[D] </b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Gherman, Benjamin Frank.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Gherman, Benjamin Frank. </a> <span>2003</span> </span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>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。</span> </p> </li> <li> <div> <b>6. </b><a class="enjiyixqcontent" href="/academic-journal-foreign-pmc_acs-authorchoice_thesis/040004906632.html">MultiscaleFree Energy Simulations: An Efficient Methodfor Connecting Classical MD Simulations to QM or QM/MM Free EnergiesUsing Non-Boltzmann Bennett Reweighting Schemes</a> <b>[O] </b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Gerhard König&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Gerhard König,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Phillip S. Hudson&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Phillip S. Hudson,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Stefan Boresch&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Stefan Boresch,</a> <span>-1</span> </span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：多尺度自由能模拟：一种有效的方法用于将经典的MD模拟连接到QM或QM / MM免费能源使用Non-Boltzmann Bennett重加权方案</span> </p> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/open-access_resources_thesis/01000127916929.html">Theoretical studies of RNA catalysis: Hybrid QM/MM methods and their comparison with MD and QM</a> <b>[O] </b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Pavel Banáš&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Pavel Banáš,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Petr Jurečka&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Petr Jurečka,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Nils G. Walter&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Nils G. Walter,</a> <span>2009</span> </span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>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</span> </p> </li> <li> <div> <b>8. </b><a class="enjiyixqcontent" href="/ntis-science-report_pb_thesis/02071374384.html">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</a> <b>[R] </b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Staton, C.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Staton, C.,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext= Feng, I.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> Feng, I.,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext= Kuo, W.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> Kuo, W.,</a> <span>2007</span> </span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>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</span> </p> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/academic-journal-cn_acta-physico-chimica-sinica_thesis/0201251022133.html">Quantifying Electronic Effects in QM and QM/MM Biomolecular Modeling with the Fukui Function</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=QI Helena W.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . QI Helena W.</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=KARELINA Maria&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,KARELINA Maria</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=KULIK Heather J.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,KULIK Heather J.</a> <span> <a href="/journal-cn-15102/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 物理化学学报 </a> </span> <span> . 2018</span><span>,第001期</span> </span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/academic-journal-cn_chinese-journal-structural-chemistry_thesis/0201271828181.html">QM/MM and MD Studies of the First Proton Transfer for O2 Activation in the Catalytic Cycle of Cytochrome P450cin</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=LIU Feng-Jiao&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . LIU Feng-Jiao</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=SONG Jin-Shuai&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,SONG Jin-Shuai</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=LU Qian-Qian&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,LU Qian-Qian</a> <span> <a href="/journal-cn-12157/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 结构化学 </a> </span> <span> . 2018</span><span>,第012期</span> </span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/academic-journal-cn_shandong-science_thesis/0201258832611.html">HIV-1蛋白酶与抑制剂结合中桥接水分子作用的QM/MM研究</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=张玉新&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 张玉新</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=张少龙&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,张少龙</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=张庆刚&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,张庆刚</a> <span> <a href="/journal-cn-5203/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 山东科学 </a> </span> <span> . 2010</span><span>,第001期</span> </span> </div> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/academic-journal-cn_journal-shandong-normal-university-natural-science_thesis/0201250607803.html">W301水分子在HIV-1蛋白酶和配体ABT-538结合中作用的QM/MM研究</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=刘宝山&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 刘宝山</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=张少龙&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,张少龙</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=张庆刚&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,张庆刚</a> <span> <a href="/journal-cn-4705/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 山东师范大学学报（自然科学版） </a> </span> <span> . 2008</span><span>,第004期</span> </span> </div> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/academic-journal-cn_motorcycle-information_thesis/0201223102115.html">来自车手的报告--QJ150 VS QM125-10B VS QM125-11</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=陈永进&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 陈永进</a> <span> <a href="/journal-cn-10092/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 摩托车信息 </a> </span> <span> . 2002</span><span>,第006期</span> </span> </div> </li> <li> <div> <b>6. </b><a class="enjiyixqcontent" href="/academic-conference-cn_meeting-10_thesis/02022738.html">基于QM/MM模型的外二元醇双加氧酶催化机理研究</a> <b>[C]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=刘洋&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 刘洋</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=涂宁宇&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,涂宁宇</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=谢文玉&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,谢文玉</a> <span> <a href="/conference-cn-10/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 2017中国环境科学学会科学与技术年会 </a> <span> <span> . 2017</span> </span> </div> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020315198586.html">混合QM/MM嵌入团簇法对氮化镓中缺陷的研究</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=谢子娟&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 谢子娟</a> <span> . 2019</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/061203480797.html">生命体系中等位基因竞争性反应QM/MM方法</a> <b>[P]</b> . <span> 中国专利： CN106355025B </span> <span> . 2019.09.20</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120108832970.html">生命体系中等位基因竞争性反应QM/MM方法</a> <b>[P]</b> . <span> 中国专利： CN106355025A </span> <span> . 2017-01-25</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130443391318.html">COMPUTER READABLE RECORDING MEDIUM FOR SUPPORTING QMS CERTIFICATION ACQUISITION IN ISO, AND QMS CERTIFICATION ACQUIRING METHOD OF ISO USING THE SAME MEDIUM</a> <b>[P]</b> . <span> 外国专利：  JP2004265210A </span> <span> . 2004-09-24</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：支持ISO中的QMS认证获取的计算机可读记录介质，以及使用相同介质的ISO的QMS认证获取方法 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130414038732.html">PLURAL ELECTRONIC removable sealing device reusable (QMS MD EPU)</a> <b>[P]</b> . <span> 外国专利：  RU2013145394A </span> <span> . 2015-04-20</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：可重复使用的PLURAL ELECTRONIC可移动密封装置（QMS MD EPU） </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130455938196.html">DEVELOPMENT GENES AND PROTEINS FROM PLANTS HOMOLOGOUS TO MAMMALIAN QM GENES AND THEIR USE</a> <b>[P]</b> . <span> 外国专利：  NZ263025A </span> <span> . 1997-08-22</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：从植物纯种到哺乳动物QM基因的发育基因和蛋白质及其应用 </span> </p> </li> </ul> </div> </div> </div> <div class="theme cardcommon" style="overflow: auto;display:none"> <h3 class="all_title" id="enpatent55">相关主题</h3> <ul id="subject"> </ul> </div> </div> </div> </div> <div class="right rightcon"> <div class="details_img cardcommon clearfix" style="margin-bottom: 10px;display:none;" > </div> </div> </div> <div id="thesis_get_original1" class="downloadBth" style="bottom: 19px;z-index: 999;" onclick="ywcd('0704019755811','4',7,2,1,'',this,24)" class="delivery" prompt="010401" title="通过人工服务将文献原文发送至邮箱" >获取原文</div> <div class="journalsub-pop-up" style="display: none"> <div class="journal-sub"> <h2>期刊订阅</h2> <img src="https://cdn.zhangqiaokeyan.com/img/loginclose.png" alt="关闭" onclick="$('.journalsub-pop-up').hide()"> <p class="pardon">抱歉，该期刊暂不可订阅，敬请期待！</p> <p class="current">目前支持订阅全部北京大学中文核心（2020）期刊目录。</p> <div style="display: flex;margin-top: 69px;justify-content: space-between;"> <div class="no-sub" onclick="$('.journalsub-pop-up').hide()">暂不订阅</div> <div class="other-sub" onclick="continueSub('from=pc-detail')">继续订阅其他期刊</div> </div> </div> </div> <div class="right_btn"> <ul> <li class="gouwuche">  </li> <li class="yijian"> <a href="javascript:void(0);" onclick="link_analysis('/mycenter/auth/complaint.html',this)" title="意见反馈">意见反馈</a> </li> <li class="top"> <a href="javascript:scrollTo(0,0);" title="回到顶部">回到顶部</a> </li> <li class="shouye"> <a href="/" title="首页">回到首页</a> </li> </ul> </div> <div class="xllindexfooter"> <div class="xllindexfootercenter"> <div class="xllindexfooterleft left" > <div class="xllindexfooterleftli"> <ul> <li><a href="/about.html" title="关于掌桥">关于掌桥</a></li> <li><a href="/help/helpmap.html" title="资源导航">资源导航</a></li> <li><a href="/help/helpguide.html" title="新手指南">新手指南</a></li> <li><a href="/help/helpcenter.html" title="常见问题">常见问题</a></li> <li><a href="/sitemap.html" title="网站地图">网站地图</a></li> <li><a href="/help/helpcenter.html?type=9" title="版权声明">版权声明</a></li> </ul> </div> <div class="xllindexfooterleft"> <p class="xllindexfooterlefteamil">客服邮箱：kefu@zhangqiaokeyan.com</p> <div class="xllindexfooterlefttcp"> <div class="xllindexfooterpoliceiimg"></div> <div class="xllindexfooterpoliceispan"> <span>京公网安备：11010802029741号 </span> <span>ICP备案号：<a href="https://beian.miit.gov.cn" rel="nofollow" target="_blank" title="ICP备案号">京ICP备15016152号-6</a></span> <span>六维联合信息科技 (北京) 有限公司©版权所有</span> </div> </div> </div> </div> <div class="xllindexfooterright left"> <ul> <li> <p style="font-weight: bold;">客服微信</p> <div></div> </li> <li> <p style="font-weight: bold;">服务号</p> <div></div> </li> </ul> </div> </div> </div> <span id="0704019755811down" data-source="7," data-out-id="ve0kaF11nGnrmErdCF83mpZDoZKc7+k4iewlez3uqQhrXrC/gkoAPX/1uQfptUUe," data-f-source-id="7" data-title="Multiscale modeling of enzymes: QM‐cluster, QM/MM, and QM/MM/MD: A tutorial review" data-price="20" data-site-name="" data-transnum="24" style="display:none;"></span> <input type="hidden" value="4" id="sourcetype"> <input type="hidden" value="21753" id="journalid"> <input type="hidden" value="1" id="inyn_provide_service_level"> <input type="hidden" value="https://cdn.zhangqiaokeyan.com" id="imgcdn"> <input type="hidden" value="1" id="isdeatail"> <input type="hidden" value="" id="syyn_indexed_database"> <input type="hidden" value="" id="servicetype"> <input type="hidden" id="pagename" value="Multiscale modeling of enzymes: QM‐cluster, QM/MM, and QM/MM/MD: A tutorial review"/> <input type="hidden" value="thesis_get_original" id="pageIdentification"> <script type="text/javascript" src="https://cdn.zhangqiaokeyan.com/js/jquery-1.12.4.js"></script> <script type="text/javascript" src="https://cdn.zhangqiaokeyan.com/js/common/lwlh_ajax.js"></script> <script type="text/javascript" src="https://cdn.zhangqiaokeyan.com/js/zq.js?v=5.7.8"></script> <script type="text/javascript" src="https://cdn.zhangqiaokeyan.com/js/common/common.js?v=5.7.8"></script> <script type="text/javascript" src="https://cdn.zhangqiaokeyan.com/js/jquery.cookie.js"></script> <script type="text/javascript" src="https://cdn.zhangqiaokeyan.com/js/top.js?v=5.7.8"></script> <script type="text/javascript" src="https://cdn.zhangqiaokeyan.com/js/common/tip.js?v=5.7.8"></script> <script type="text/javascript" src="https://cdn.zhangqiaokeyan.com/js/common/login.js?v=5.7.8"></script> <script type="text/javascript" src="https://cdn.zhangqiaokeyan.com/js/common/down.js?v=5.7.8"></script> <script type="text/javascript" src="https://cdn.zhangqiaokeyan.com/js/common/search.js?v=5.7.8"></script> <script type="text/javascript" src="https://cdn.zhangqiaokeyan.com/js/common/newmail.js?v=5.7.8"></script> <script type="text/javascript" src="https://cdn.zhangqiaokeyan.com/js/searchtype.js?v=5.7.8"></script> <script type="text/javascript" src="https://cdn.zhangqiaokeyan.com/js/user/regist.js?v=5.7.8"></script> <script type="text/javascript" src="https://cdn.zhangqiaokeyan.com/js/zxs_solor/detail.js?v=5.7.8"></script> <script type="text/javascript" src="https://www.zhangqiaokeyan.com/statistics/static/pagecollection.js"></script> <script type="text/javascript" src="https://cdn.zhangqiaokeyan.com/js/tj.js"></script> <script type="text/javascript" src="https://cdn.zhangqiaokeyan.com/js/common/sse.js?v=5.7.8"></script> <script type="text/javascript" src="https://cdn.zhangqiaokeyan.com/js/pushbaidu.js"></script> <script type="text/javascript" src="https://cdn.zhangqiaokeyan.com/js/common/history.js"></script> <script type="text/javascript" src="https://cdn.zhangqiaokeyan.com/js/util/cookie.js?v=5.7.8"></script> <script type="text/javascript" src="https://cdn.zhangqiaokeyan.com/js/weipu/weipu.js?v=5.7.8"></script> </body> <script> function kefu(customization) { var from = GetQueryString("from"); if (from == null || from == "") { from = "other"; } var url = getWxWorkQrCode(55, from, customization); if (url == "" || typeof url == 'undefined') { url = "https://wework.qpic.cn/wwpic/994838_0LUTS-VqR0quT1N_1675665967/0"; } tipDocGuidance(url, '人工辅助获取外文期刊材料'); } $(function(){ var weiPuStatus = getCookie('WeiPuStatus'); if(weiPuStatus){ tipWeiPuStatus(weiPuStatus); delCookie('WeiPuStatus'); } getFacetKeywordVoInId(); var sourcetype = $("#sourcetype").val(); var inyn_provide_service_level = $("#inyn_provide_service_level").val(); if((sourcetype ==1||sourcetype==4)&&inyn_provide_service_level!=4){ getJournal(); } }) </script> </html>