<?xml version="1.0" encoding="utf-8"?>
<TEI xmlns="http://www.tei-c.org/ns/1.0" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:hal="http://hal.archives-ouvertes.fr/" xmlns:gml="http://www.opengis.net/gml/3.3/" xmlns:gmlce="http://www.opengis.net/gml/3.3/ce" version="1.1" xsi:schemaLocation="http://www.tei-c.org/ns/1.0 http://api.archives-ouvertes.fr/documents/aofr-sword.xsd">
  <teiHeader>
    <fileDesc>
      <titleStmt>
        <title>HAL TEI export of hal-04247735</title>
      </titleStmt>
      <publicationStmt>
        <distributor>CCSD</distributor>
        <availability status="restricted">
          <licence target="https://creativecommons.org/publicdomain/zero/1.0/">CC0 1.0 - Universal</licence>
        </availability>
        <date when="2026-05-22T02:31:34+02:00"/>
      </publicationStmt>
      <sourceDesc>
        <p part="N">HAL API Platform</p>
      </sourceDesc>
    </fileDesc>
  </teiHeader>
  <text>
    <body>
      <listBibl>
        <biblFull>
          <titleStmt>
            <title xml:lang="en">Multistep molecular mechanisms of Aβ16-22 fibril formation revealed by lattice Monte Carlo simulations</title>
            <author role="aut">
              <persName>
                <forename type="first">Phuong</forename>
                <forename type="middle">H</forename>
                <surname>Nguyen</surname>
              </persName>
              <email type="md5">ad16fca0076dad41701368651b07de1d</email>
              <email type="domain">ibpc.fr</email>
              <idno type="idhal" notation="string">phuong-nguyen</idno>
              <idno type="idhal" notation="numeric">739522</idno>
              <idno type="halauthorid" notation="string">2073950-739522</idno>
              <idno type="ORCID">https://orcid.org/0000-0003-1284-967X</idno>
              <idno type="IDREF">https://www.idref.fr/063245132</idno>
              <idno type="ORCID">https://orcid.org/0000-0003-4141-1642</idno>
              <affiliation ref="#struct-1005061"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Philippe</forename>
                <surname>Derreumaux</surname>
              </persName>
              <email type="md5">1e2dc71721cad05cfc73f9633ad36bcc</email>
              <email type="domain">tdtu.edu.vn</email>
              <idno type="idhal" notation="numeric">772678</idno>
              <idno type="halauthorid" notation="string">871667-772678</idno>
              <idno type="ORCID">https://orcid.org/0000-0001-9110-5585</idno>
              <idno type="IDREF">https://www.idref.fr/084145927</idno>
              <idno type="VIAF">https://viaf.org/viaf/305117041</idno>
              <idno type="ISNI">http://isni.org/isni/0000000417327405</idno>
              <affiliation ref="#struct-1005061"/>
            </author>
            <editor role="depositor">
              <persName>
                <forename>Phuong</forename>
                <surname>Nguyen</surname>
              </persName>
              <email type="md5">ad16fca0076dad41701368651b07de1d</email>
              <email type="domain">ibpc.fr</email>
            </editor>
            <funder ref="#projanr-50015"/>
          </titleStmt>
          <editionStmt>
            <edition n="v1" type="current">
              <date type="whenSubmitted">2023-10-18 11:57:59</date>
              <date type="whenModified">2026-02-25 03:14:50</date>
              <date type="whenReleased">2023-10-19 15:35:03</date>
              <date type="whenProduced">2023-06-15</date>
              <date type="whenEndEmbargoed">2023-10-18</date>
              <ref type="file" target="https://hal.science/hal-04247735v1/document">
                <date notBefore="2023-10-18"/>
              </ref>
              <ref type="file" subtype="author" n="1" target="https://hal.science/hal-04247735v1/file/1460828_2_merged_1685102229.pdf" id="file-4247735-3706336">
                <date notBefore="2023-10-18"/>
              </ref>
            </edition>
            <respStmt>
              <resp>contributor</resp>
              <name key="721443">
                <persName>
                  <forename>Phuong</forename>
                  <surname>Nguyen</surname>
                </persName>
                <email type="md5">ad16fca0076dad41701368651b07de1d</email>
                <email type="domain">ibpc.fr</email>
              </name>
            </respStmt>
          </editionStmt>
          <publicationStmt>
            <distributor>CCSD</distributor>
            <idno type="halId">hal-04247735</idno>
            <idno type="halUri">https://hal.science/hal-04247735</idno>
            <idno type="halBibtex">nguyen:hal-04247735</idno>
            <idno type="halRefHtml">&lt;i&gt;The Journal of Chemical Physics&lt;/i&gt;, 2023, 158 (23), &lt;a target="_blank" href="https://dx.doi.org/10.1063/5.0149419"&gt;&amp;#x27E8;10.1063/5.0149419&amp;#x27E9;&lt;/a&gt;</idno>
            <idno type="halRef">The Journal of Chemical Physics, 2023, 158 (23), &amp;#x27E8;10.1063/5.0149419&amp;#x27E9;</idno>
            <availability status="restricted">
              <licence target="https://about.hal.science/hal-authorisation-v1/">HAL Authorization<ref corresp="#file-4247735-3706336"/></licence>
            </availability>
          </publicationStmt>
          <seriesStmt>
            <idno type="stamp" n="CNRS">CNRS - Centre national de la recherche scientifique</idno>
            <idno type="stamp" n="INC-CNRS">Institut de Chimie du CNRS</idno>
            <idno type="stamp" n="SORBONNE-UNIVERSITE">Sorbonne Université</idno>
            <idno type="stamp" n="SORBONNE-UNIV" corresp="SORBONNE-UNIVERSITE">Sorbonne Université 01/01/2018</idno>
            <idno type="stamp" n="UNIV-PARIS">Université Paris Cité</idno>
            <idno type="stamp" n="LBT">Laboratoire de Biochimie Théorique </idno>
            <idno type="stamp" n="SU-TI">Sorbonne Université - Texte Intégral</idno>
            <idno type="stamp" n="ANR">ANR</idno>
            <idno type="stamp" n="ALLIANCE-SU"> Alliance Sorbonne Université</idno>
          </seriesStmt>
          <notesStmt>
            <note type="audience" n="2">International</note>
            <note type="popular" n="0">No</note>
            <note type="peer" n="1">Yes</note>
          </notesStmt>
          <sourceDesc>
            <biblStruct>
              <analytic>
                <title xml:lang="en">Multistep molecular mechanisms of Aβ16-22 fibril formation revealed by lattice Monte Carlo simulations</title>
                <author role="aut">
                  <persName>
                    <forename type="first">Phuong</forename>
                    <forename type="middle">H</forename>
                    <surname>Nguyen</surname>
                  </persName>
                  <email type="md5">ad16fca0076dad41701368651b07de1d</email>
                  <email type="domain">ibpc.fr</email>
                  <idno type="idhal" notation="string">phuong-nguyen</idno>
                  <idno type="idhal" notation="numeric">739522</idno>
                  <idno type="halauthorid" notation="string">2073950-739522</idno>
                  <idno type="ORCID">https://orcid.org/0000-0003-1284-967X</idno>
                  <idno type="IDREF">https://www.idref.fr/063245132</idno>
                  <idno type="ORCID">https://orcid.org/0000-0003-4141-1642</idno>
                  <affiliation ref="#struct-1005061"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Philippe</forename>
                    <surname>Derreumaux</surname>
                  </persName>
                  <email type="md5">1e2dc71721cad05cfc73f9633ad36bcc</email>
                  <email type="domain">tdtu.edu.vn</email>
                  <idno type="idhal" notation="numeric">772678</idno>
                  <idno type="halauthorid" notation="string">871667-772678</idno>
                  <idno type="ORCID">https://orcid.org/0000-0001-9110-5585</idno>
                  <idno type="IDREF">https://www.idref.fr/084145927</idno>
                  <idno type="VIAF">https://viaf.org/viaf/305117041</idno>
                  <idno type="ISNI">http://isni.org/isni/0000000417327405</idno>
                  <affiliation ref="#struct-1005061"/>
                </author>
              </analytic>
              <monogr>
                <idno type="halJournalId" status="VALID">12462</idno>
                <idno type="issn">0021-9606</idno>
                <idno type="eissn">1089-7690</idno>
                <title level="j">The Journal of Chemical Physics</title>
                <imprint>
                  <publisher>American Institute of Physics</publisher>
                  <biblScope unit="volume">158</biblScope>
                  <biblScope unit="issue">23</biblScope>
                  <date type="datePub">2023-06-15</date>
                </imprint>
              </monogr>
              <idno type="doi">10.1063/5.0149419</idno>
            </biblStruct>
          </sourceDesc>
          <profileDesc>
            <langUsage>
              <language ident="en">English</language>
            </langUsage>
            <textClass>
              <keywords scheme="author">
                <term xml:lang="en">Alzheimer's disease</term>
                <term xml:lang="en">lattice model</term>
                <term xml:lang="en">simulations</term>
                <term xml:lang="en">aggregation</term>
                <term xml:lang="en">amyloid</term>
                <term xml:lang="en">amyloid aggregation simulations lattice model Alzheimer's disease</term>
              </keywords>
              <classCode scheme="halDomain" n="sdv">Life Sciences [q-bio]</classCode>
              <classCode scheme="halTypology" n="ART">Journal articles</classCode>
              <classCode scheme="halOldTypology" n="ART">Journal articles</classCode>
              <classCode scheme="halTreeTypology" n="ART">Journal articles</classCode>
            </textClass>
            <abstract xml:lang="en">
              <p>As a model of self-assembly from disordered monomers to fibrils, the amyloid-β fragment Aβ16-22 was subject to past numerous experimental and computational studies. Because dynamics information between milliseconds and seconds cannot be assessed by both studies, we lack a full understanding of its oligomerization. Lattice simulations are particularly well suited to capture pathways to fibrils. In this study, we explored the aggregation of 10 Aβ16–22 peptides using 65 lattice Monte Carlo simulations, each simulation consisting of 3 × 109 steps. Based on a total of 24 and 41 simulations that converge and do not converge to the fibril state, respectively, we are able to reveal the diversity of the pathways leading to fibril structure and the conformational traps slowing down the fibril formation.</p>
            </abstract>
          </profileDesc>
        </biblFull>
      </listBibl>
    </body>
    <back>
      <listOrg type="structures">
        <org type="laboratory" xml:id="struct-1005061" status="VALID">
          <idno type="IdRef">202454819</idno>
          <idno type="ISNI">0000000403694351</idno>
          <idno type="RNSR">200116929B</idno>
          <idno type="ROR">https://ror.org/00nvjgv40</idno>
          <orgName>Laboratoire de biochimie théorique [Paris]</orgName>
          <orgName type="acronym">LBT (UMR_8266)</orgName>
          <date type="start">2020-01-01</date>
          <desc>
            <address>
              <addrLine>13 Rue Pierre et Marie Curie 75005 PARIS</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://lbt.cnrs.fr</ref>
          </desc>
          <listRelation>
            <relation name="UMR8266" active="#struct-1955" type="direct"/>
            <relation active="#struct-413221" type="indirect"/>
            <relation name="UAR550 / FR550 / FRC550" active="#struct-441569" type="direct"/>
            <relation name="UMR8266" active="#struct-341038" type="direct"/>
            <relation name="UMR8266" active="#struct-441569" type="direct"/>
          </listRelation>
        </org>
        <org type="regrouplaboratory" xml:id="struct-1955" status="VALID">
          <idno type="IdRef">032886748</idno>
          <idno type="ISNI">000000040643538X</idno>
          <idno type="RNSR">199719871S</idno>
          <idno type="ROR">https://ror.org/01na0pb61</idno>
          <orgName>Institut de biologie physico-chimique</orgName>
          <orgName type="acronym">IBPC (FR_550)</orgName>
          <date type="start">1997-01-01</date>
          <desc>
            <address>
              <addrLine>13 Rue Pierre et Marie Curie 75005 PARIS</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.ibpc.fr/</ref>
          </desc>
          <listRelation>
            <relation active="#struct-413221" type="direct"/>
            <relation name="UAR550 / FR550 / FRC550" active="#struct-441569" type="direct"/>
          </listRelation>
        </org>
        <org type="regroupinstitution" xml:id="struct-413221" status="VALID">
          <idno type="IdRef">221333754</idno>
          <idno type="ROR">https://ror.org/02en5vm52</idno>
          <orgName>Sorbonne Université</orgName>
          <orgName type="acronym">SU</orgName>
          <date type="start">2018-01-01</date>
          <desc>
            <address>
              <addrLine>21 rue de l’École de médecine - 75006 Paris</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.sorbonne-universite.fr/</ref>
          </desc>
        </org>
        <org type="regroupinstitution" xml:id="struct-441569" status="VALID">
          <idno type="IdRef">02636817X</idno>
          <idno type="ISNI">0000000122597504</idno>
          <idno type="ROR">https://ror.org/02feahw73</idno>
          <orgName>Centre National de la Recherche Scientifique</orgName>
          <orgName type="acronym">CNRS</orgName>
          <date type="start">1939-10-19</date>
          <desc>
            <address>
              <country key="FR"/>
            </address>
            <ref type="url">https://www.cnrs.fr/</ref>
          </desc>
        </org>
        <org type="institution" xml:id="struct-341038" status="VALID">
          <idno type="IdRef">232435103</idno>
          <idno type="ISNI">000000010626358X</idno>
          <idno type="ROR">https://ror.org/02cte4b68</idno>
          <orgName>Institut de Chimie - CNRS Chimie</orgName>
          <orgName type="acronym">INC-CNRS</orgName>
          <date type="start">2009-10-01</date>
          <desc>
            <address>
              <addrLine>CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE3 rue Michel-Ange75794 PARIS CEDEX 16 - France</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.cnrs.fr/inc</ref>
          </desc>
        </org>
      </listOrg>
      <listOrg type="projects">
        <org type="anrProject" xml:id="projanr-50015" status="VALID">
          <idno type="anr">ANR-11-LABX-0011</idno>
          <orgName>DYNAMO</orgName>
          <desc>Dynamique des membranes transductrices d'énergie : biogénèse et organisation supramoléculaire.</desc>
          <date type="start">2011</date>
        </org>
      </listOrg>
    </back>
  </text>
</TEI>