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<article article-type="research-article" dtd-version="1.3" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xml:lang="ru"><front><journal-meta><journal-id journal-id-type="publisher-id">bsuir</journal-id><journal-title-group><journal-title xml:lang="ru">Доклады БГУИР</journal-title><trans-title-group xml:lang="en"><trans-title>Doklady BGUIR</trans-title></trans-title-group></journal-title-group><issn pub-type="ppub">1729-7648</issn><issn pub-type="epub">2708-0382</issn><publisher><publisher-name>БГУИР</publisher-name></publisher></journal-meta><article-meta><article-id custom-type="elpub" pub-id-type="custom">bsuir-403</article-id><article-categories><subj-group subj-group-type="heading"><subject>Research Article</subject></subj-group><subj-group subj-group-type="section-heading" xml:lang="ru"><subject>Статьи</subject></subj-group></article-categories><title-group><article-title>КВАНТОВО-МЕХАНИЧЕСКОЕ МОДЕЛИРОВАНИЕ МЕХАНИЗМОВ ВЗАИМОДЕЙСТВИЯ ФРАГМЕНТА КЛЕТОЧНОЙ СТЕНКИ БАКТЕРИИ С ПОВЕРХНОСТЬЮ КРЕМНИЯ</article-title><trans-title-group xml:lang="en"><trans-title>QUANTUM-MECHANICAL SIMULATION of interaction mechanisms between fragment of bacteria cell wall and silicon surface</trans-title></trans-title-group></title-group><contrib-group><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Бурко</surname><given-names>В. А.</given-names></name><name name-style="western" xml:lang="en"><surname>Burko</surname><given-names>V. V.</given-names></name></name-alternatives><email xlink:type="simple">noemail@neicon.ru</email><xref ref-type="aff" rid="aff-1"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Долгая</surname><given-names>Я. В.</given-names></name><name name-style="western" xml:lang="en"><surname>Douhaya</surname><given-names>Y. V.</given-names></name></name-alternatives><email xlink:type="simple">noemail@neicon.ru</email><xref ref-type="aff" rid="aff-1"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Стемпицкий</surname><given-names>В. Р.</given-names></name><name name-style="western" xml:lang="en"><surname>Stempitsky</surname><given-names>V. R.</given-names></name></name-alternatives><email xlink:type="simple">noemail@neicon.ru</email><xref ref-type="aff" rid="aff-1"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Романовская</surname><given-names>Т. В.</given-names></name></name-alternatives><email xlink:type="simple">noemail@neicon.ru</email><xref ref-type="aff" rid="aff-2"/></contrib></contrib-group><aff xml:lang="ru" id="aff-1"><institution>Белорусский государственный университет информатики и радиоэлектроники</institution><country>Belarus</country></aff><aff xml:lang="ru" id="aff-2"><institution>Институт микробиологии НАН Беларусь</institution><country>Belarus</country></aff><pub-date pub-type="collection"><year>2015</year></pub-date><pub-date pub-type="epub"><day>03</day><month>06</month><year>2019</year></pub-date><volume>0</volume><issue>1</issue><fpage>23</fpage><lpage>27</lpage><permissions><copyright-statement>Copyright &amp;#x00A9; Бурко В.А., Долгая Я.В., Стемпицкий В.Р., Романовская Т.В., 2019</copyright-statement><copyright-year>2019</copyright-year><copyright-holder xml:lang="ru">Бурко В.А., Долгая Я.В., Стемпицкий В.Р., Романовская Т.В.</copyright-holder><copyright-holder xml:lang="en">Burko V.V., Douhaya Y.V., Stempitsky V.R., Романовская Т.В.</copyright-holder><license xml:lang="ru" license-type="creative-commons-attribution" xlink:href="https://creativecommons.org/licenses/by/4.0/" xlink:type="simple"><license-p>Данная работа распространяется под лицензией Creative Commons Attribution 4.0.</license-p></license><license xml:lang="en" license-type="creative-commons-attribution" xlink:href="https://creativecommons.org/licenses/by/4.0/" xlink:type="simple"><license-p>This work is licensed under a Creative Commons Attribution 4.0 License.</license-p></license></permissions><self-uri xlink:href="https://doklady.bsuir.by/jour/article/view/403">https://doklady.bsuir.by/jour/article/view/403</self-uri><abstract><p>Представлены результаты исследования механизмов взаимодействия между фрагментом клеточной стенки бактерии и поверхностью кремния посредством проведения компьютерного моделирования с использованием квантово-механических методов. Рассмотрены механизмы взаимодействия O-Si, O-H-Si, где кислород принадлежит биомолекуле, а водород и кремний - подложке.</p></abstract><trans-abstract xml:lang="en"><p>This article presents the results of investigation the mechanisms of interaction between fragment of bacterial cell wall and silicon surface via quantum-mechanical methods. The main attention given to the interaction mechanisms oxygen-silicon and oxygen-hydrogen-silicon, where oxygen belongs to biomolecule and silicon and hydrogen belongs to silicon substrate.</p></trans-abstract><kwd-group xml:lang="ru"><kwd>методы квантовой механики</kwd><kwd>пористый кремний</kwd><kwd>муреин</kwd></kwd-group><kwd-group xml:lang="en"><kwd>NWChem</kwd></kwd-group></article-meta></front><back><ref-list><title>References</title><ref id="cit1"><label>1</label><citation-alternatives><mixed-citation xml:lang="ru">Chiadini F., Fiumara V., Scaglione A., et. al. // J. Photon. Energy. 2013. Vol. 3(1). 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