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        <full_title>WSEAS TRANSACTIONS ON BIOLOGY AND BIOMEDICINE</full_title>
        <issn media_type="print">1109-9518</issn>
        <issn media_type="electronic">2224-2902</issn>
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      <journal_article>
        <titles>
          <title>Molecular Dynamics Study of the Interaction of GlyGluAsp Peptide Molecules with LysArgHis Dendrimer in Water</title>
        </titles>
        <contributors>
          <person_name sequence="first" contributor_role="author">
            <given_name>Sofia E.</given_name>
            <surname>Mikhtaniuk</surname>
            <affiliations>
              <institution>
                <institution_name> ITMO University St. Petersburg RUSSIA</institution_name>
              </institution>
            </affiliations>
          </person_name>
          <person_name sequence="additional" contributor_role="author">
            <given_name>Valerii V.</given_name>
            <surname>Bezrodnyi</surname>
            <affiliations>
              <institution>
                <institution_name>St. Petersburg State University St. Petersburg RUSSIA</institution_name>
              </institution>
            </affiliations>
          </person_name>
          <person_name sequence="additional" contributor_role="author">
            <given_name>Irina A.</given_name>
            <surname>Karpushkina</surname>
            <affiliations>
              <institution>
                <institution_name> ITMO University St. Petersburg RUSSIA</institution_name>
              </institution>
            </affiliations>
          </person_name>
          <person_name sequence="additional" contributor_role="author">
            <given_name>Alexey Yu.</given_name>
            <surname>Vakulyuk</surname>
            <affiliations>
              <institution>
                <institution_name> ITMO University St. Petersburg RUSSIA</institution_name>
              </institution>
            </affiliations>
          </person_name>
          <person_name sequence="additional" contributor_role="author">
            <given_name>Igor M.</given_name>
            <surname>Neelov</surname>
            <affiliations>
              <institution>
                <institution_name> ITMO University St. Petersburg RUSSIA</institution_name>
              </institution>
            </affiliations>
          </person_name>
          <person_name sequence="additional" contributor_role="author">
            <given_name>Oleg V.</given_name>
            <surname>Shavykin</surname>
            <affiliations>
              <institution>
                <institution_name> ITMO University St. Petersburg RUSSIA</institution_name>
              </institution>
            </affiliations>
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        <jats:abstract xml:lang="en">
          <jats:p>Previously, it was shown that several short bioactive peptides, containing GluAsp (ED) sequence, can modulate gene expression and promote normalization of the function of different organs. In this work, we use Molecular dynamics simulations of the interaction between bioactive GlyGluAsp (GED) peptide molecules and a second-generation lysine dendrimer containing arginine-histidine (ArgHis) spacers. Unlike prior simulations involving charged double lysine or arginine (LysLys, ArgArg), neutral double hydrophobic (LeuLeu, AlaAla, GlyGly), and double pH-dependent (HisHis) spacers, this study focuses on dendrimers with HisArg spacers, where amino acids in the spacer are different, and histidine charge varies with pH. The simulation modeled the interaction of GlyGluAsp tripeptide and LysArgHis (KRH) dendrimer at two pH levels: (a) where histidine residues remain noncharged, and (b) where histidines are fully protonated. Results indicate that protonated histidines enable the dendrimer to carry a higher number of GED molecules, suggesting enhanced loading capacity at lower pH levels.</jats:p>
        </jats:abstract>
        <publication_date media_type="print">
          <month>05</month>
          <day>11</day>
          <year>2026</year>
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        <publication_date media_type="online">
          <month>05</month>
          <day>11</day>
          <year>2026</year>
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        <pages>
          <first_page>181</first_page>
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        <publisher_item>
          <item_number item_number_type="article_number">16</item_number>
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          <doi>10.37394/23208.2026.23.16</doi>
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