Shape and core‐excited resonances of thionucleobases

机译：卵核酶的形状和核心激发共振

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Abstract > Thionucleobases can be used in chemoradiation therapy of cancer. Shape resonances (SRs) and core‐excited resonances (CERs) can lead to fragmentation and eventually result in strand breaks of DNA. In particular, the more energetic CERs are believed to cause double‐strand breaks that can hardly be repaired. In this work, both the SRs and CERs of exemplary 2‐thiouracil, 4‐thiouracil, 2‐thiothymine, 4‐thiothymine, and 6‐aza‐2‐thiothymine are investigated using stabilization method in conjunction with long range corrected time‐dependent density functional theory. Results indicate that the energies of (1) π* <sub>1</sub> and π* <sub>2</sub> SRs, (2) n‐π* CERs, and (3) mixed resonances of π‐π* CERs with π* SRs can be significantly stabilized due to thionation of uracil or thymine. It is noteworthy that the resonant cases of (2) and (3) can be accessed by electrons even at energies below 4 eV. Consequently, the increased decay of temporary anions can enhance strand breaks of DNA. </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”>摘录</ title> >脊髓灰质杂蛋白可用于癌症的化学疗法。形状共振（SRS）和核心激发共振（CERS）可以导致碎片化，最终导致DNA的链中断。特别地，据信越多的精力CERs却导致几乎没有修复的双链断裂。在这项工作中，使用稳定方法与长距离校正的时间依赖性密度一起研究示例性2-硫嘧啶，4-硫脲，2分素，4-硫酰胺和6-AZA-2-硫疗的SRS和CERS功能理论。结果表明（1）π* <sub> 1 </ sub>和π* <sub> 2 </ sub> srs，（2）n-π* cers的能量，和（3）π-的混合共振由于Uracil或胸腺嘧啶的偏振，π*具有π* Srs的CERs可以显着稳定。值得注意的是，即使在4eV以下的能量下，电子也可以通过电子访问（2）和（3）的共振案例。因此，临时阴离子的增加衰减可以增强DNA的链中断。 </ p> </ abstract> </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16期</span><b style="margin: 0 2px;">|</b><span>共10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=Cheng Hsiu‐Yao&option=202" target="_blank" rel="nofollow">Cheng Hsiu‐Yao;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Lin Cheng‐Jung&option=202" target="_blank" rel="nofollow">Lin Cheng‐Jung;</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 ChemistryTunghai UniversityTaichung 40704 Taiwan Republic of China;</p> <p>Department of ChemistryTunghai UniversityTaichung 40704 Taiwan Republic of China;</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=chemoradiation therapy&option=203" rel="nofollow">chemoradiation therapy;</a> <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=shape and core‐excited resonances&option=203" rel="nofollow">shape and core‐excited resonances;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=stabilization method&option=203" rel="nofollow">stabilization method;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=thionucleobases&option=203" rel="nofollow">thionucleobases;</a> </p> <div class="translation"> 机译：化学疗法;密度函数理论;形状和核心激发共振;稳定方法;脊髓灰质杂项; 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2011</span><span>,第002期</span> </span> </div> </li> <li> <div> <b>6. </b><a class="enjiyixqcontent" href="/academic-conference-cn_meeting-33807_thesis/02022949028.html">晶粒表层中的自旋波共振激发与非共振有效线宽△Heff</a> <b>[C]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=韩志全&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 韩志全</a> <span> <a href="/conference-cn-33807/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 第九届全国微波磁学会议 </a> <span> <span> . 1998</span> </span> </div> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/02031131361.html">丙肝病毒核心基因靶向性M1GS核酶的优化及其活性研究</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=刘碧瑜&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 刘碧瑜</a> <span> . 2011</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" 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<span>机译：用于产生可被磁性地激发并且具有电机缠绕的核心的方法，可利用该方法被磁性地激发且具有核心缠绕的核心，以及具有由其产生的核心的电机方法并具有核心缠绕作用。 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130416801168.html">METHOD OF GENERATING RF EXCITED PULSE TO EXCITE VOLUME HAVING ARBITRARY SHAPE, EXCITATION METHOD BY TARGETING SPINDLE IN BLOOD VESSEL, METHOD OF GENERATING PROJECTION IMAGE OF MR BLOOD VESSEL, AND CORRESPONDING MAGNETIC RESONANCE SYSTEM</a> <b>[P]</b> . <span> 外国专利：  KR20140073454A </span> <span> . 2014-06-16</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：产生射频激励脉冲以激发具有任意形状的体积的方法，针对血管中的纺锤的激发方法，产生MR血管投射图像的方法以及相应的磁共振系统 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130436674789.html">Resonance mode excitation system for use in resonator, has microwave probe to couple and decouple microwaves, where individual electro or magnetic modes of resonator are excited depending on shape and emission characteristics of probe</a> <b>[P]</b> . <span> 外国专利：  DE102004016725A1 </span> <span> . 2006-02-02</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：用于谐振器的谐振模式激励系统，具有用于耦合和解耦微波的微波探头，其中谐振器的各个电或磁模式取决于探头的形状和发射特性而被激励 </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('0704019755888','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 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