<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Marilena Mantela</style></author><author><style face="normal" font="default" size="100%">Andreas Morphis</style></author><author><style face="normal" font="default" size="100%">Konstantinos Lambropoulos</style></author><author><style face="normal" font="default" size="100%">Constantinos Simserides</style></author><author><style face="normal" font="default" size="100%">Rosa Di Felice</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">&lt;span style=&quot;font-family: Liberation Mono, monospace;&quot;&gt;Effects of Structural Dynamics on Charge Carrier Transfer in B-DNA: A Combined MD and RT-TDDFT Study.&lt;/span&gt;</style></title><secondary-title><style face="normal" font="default" size="100%">The Journal of Physical Chemistry B</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2021</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">https://pubs.acs.org/doi/10.1021/acs.jpcb.0c11489</style></url></web-urls></urls><volume><style face="normal" font="default" size="100%">125</style></volume><pages><style face="normal" font="default" size="100%">3986-4003</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;span style=&quot;left: 196.346px; top: 434.813px; font-size: 16.6668px; font-family: serif; transform: scaleX(0.789304);&quot;&gt;Hole transfer along the axis of duplex DNA has been &lt;/span&gt;&lt;span style=&quot;left: 100.819px; top: 453.143px; font-size: 16.6668px; font-family: serif; transform: scaleX(0.743487);&quot;&gt;the focus of physical chemistry research for decades, with implications &lt;/span&gt;&lt;span style=&quot;left: 100.819px; top: 471.473px; font-size: 16.6668px; font-family: serif; transform: scaleX(0.801212);&quot;&gt;in diverse&lt;/span&gt;&lt;span style=&quot;left: 177.26px; top: 471.473px; font-size: 16.6668px; font-family: sans-serif; transform: scaleX(0.768262);&quot;&gt;fi&lt;/span&gt;&lt;span style=&quot;left: 185.291px; top: 471.473px; font-size: 16.6668px; font-family: serif; transform: scaleX(0.822524);&quot;&gt;elds, from nanotechnology to cell oxidative damage. &lt;/span&gt;&lt;span style=&quot;left: 100.819px; top: 489.803px; font-size: 16.6668px; font-family: serif; transform: scaleX(0.746741);&quot;&gt;Computational approaches are particularly amenable for this problem,&lt;/span&gt;&lt;span style=&quot;left: 100.819px; top: 508.133px; font-size: 16.6668px; font-family: serif; transform: scaleX(0.8385);&quot;&gt;to complement experimental data for interpretation of transfer &lt;/span&gt;&lt;span style=&quot;left: 100.819px; top: 526.464px; font-size: 16.6668px; font-family: serif; transform: scaleX(0.762407);&quot;&gt;mechanisms. To be predictive, computational results need to account &lt;/span&gt;&lt;span style=&quot;left: 100.819px; top: 544.794px; font-size: 16.6668px; font-family: serif; transform: scaleX(0.746952);&quot;&gt;for the inherent mobility of biological molecules during the time frame &lt;/span&gt;&lt;span style=&quot;left: 100.819px; top: 563.124px; font-size: 16.6668px; font-family: serif; transform: scaleX(0.82296);&quot;&gt;of experimental measurements. Here, we address the structural &lt;/span&gt;&lt;span style=&quot;left: 100.819px; top: 581.454px; font-size: 16.6668px; font-family: serif; transform: scaleX(0.810329);&quot;&gt;variability of B-DNA and its e&lt;/span&gt;&lt;span style=&quot;left: 301.796px; top: 581.454px; font-size: 16.6668px; font-family: sans-serif; transform: scaleX(0.738759);&quot;&gt;ff&lt;/span&gt;&lt;span style=&quot;left: 310.299px; top: 581.454px; font-size: 16.6668px; font-family: serif; transform: scaleX(0.794963);&quot;&gt;ects on hole transfer in a combined &lt;/span&gt;&lt;span style=&quot;left: 100.819px; top: 599.784px; font-size: 16.6668px; font-family: serif; transform: scaleX(0.826132);&quot;&gt;molecular dynamics (MD) and real-time time-dependent density &lt;/span&gt;&lt;span style=&quot;left: 100.819px; top: 618.114px; font-size: 16.6668px; font-family: serif; transform: scaleX(0.906905);&quot;&gt;functional theory (RT-TDDFT) study. Our results show that &lt;/span&gt;&lt;span style=&quot;left: 100.819px; top: 636.445px; font-size: 16.6668px; font-family: serif; transform: scaleX(0.769909);&quot;&gt;quantities that characterize the charge transfer process, such as the &lt;/span&gt;&lt;span style=&quot;left: 100.819px; top: 654.775px; font-size: 16.6668px; font-family: serif; transform: scaleX(0.814765);&quot;&gt;time-dependent dipole moment and hole population at a speci&lt;/span&gt;&lt;span style=&quot;left: 527.906px; top: 654.775px; font-size: 16.6668px; font-family: sans-serif; transform: scaleX(0.768262);&quot;&gt;fi&lt;/span&gt;&lt;span style=&quot;left: 535.938px; top: 654.775px; font-size: 16.6668px; font-family: serif; transform: scaleX(0.80926);&quot;&gt;c site, are sensitive to structural changes that occur on the &lt;/span&gt;&lt;span style=&quot;left: 100.819px; top: 673.105px; font-size: 16.6668px; font-family: serif; transform: scaleX(0.804258);&quot;&gt;nanosecond time scale. We extend the range of physical properties for which such a correlation has been observed, further &lt;/span&gt;&lt;span style=&quot;left: 100.819px; top: 691.435px; font-size: 16.6668px; font-family: serif; transform: scaleX(0.802005);&quot;&gt;establishing the fact that quantitative computational data on charge transfer properties should include statistical averages.&lt;/span&gt;&lt;span style=&quot;left: 100.819px; top: 709.765px; font-size: 16.6668px; font-family: serif; transform: scaleX(0.759505);&quot;&gt;Furthermore, we use the RT-TDDFT results to assess an e&lt;/span&gt;&lt;span style=&quot;left: 471.876px; top: 709.765px; font-size: 16.6668px; font-family: sans-serif; transform: scaleX(0.766295);&quot;&gt;ffi&lt;/span&gt;&lt;span style=&quot;left: 484.159px; top: 709.765px; font-size: 16.6668px; font-family: serif; transform: scaleX(0.749854);&quot;&gt;cient tight-binding method suitable for high-throughput predictions. We &lt;/span&gt;&lt;span style=&quot;left: 100.819px; top: 728.096px; font-size: 16.6668px; font-family: serif; transform: scaleX(0.750778);&quot;&gt;demonstrate that charge transfer, although a&lt;/span&gt;&lt;span style=&quot;left: 387.687px; top: 728.096px; font-size: 16.6668px; font-family: sans-serif; transform: scaleX(0.738759);&quot;&gt;ff&lt;/span&gt;&lt;span style=&quot;left: 396.097px; top: 728.096px; font-size: 16.6668px; font-family: serif; transform: scaleX(0.769813);&quot;&gt;ected by structural variability, on average, remains strong in AA and GG dimers.&lt;/span&gt;</style></abstract><issue><style face="normal" font="default" size="100%">16</style></issue></record></records></xml>