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    <id>1990</id>
    <completedYear>2011</completedYear>
    <publishedYear>2011</publishedYear>
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    <language>eng</language>
    <pageFirst>253</pageFirst>
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    <volume>25(3)</volume>
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    <title language="eng">Towards a rational spacer design for bivalent inhibition of estrogen receptor</title>
    <parentTitle language="eng">J. Comput.-Aided Mol. Des.</parentTitle>
    <enrichment key="PeerReviewed">yes</enrichment>
    <author>Alexander Bujotzek</author>
    <author>Min Shan</author>
    <author>Rainer Haag</author>
    <author>Marcus Weber</author>
    <collection role="institutes" number="num">Numerical Mathematics</collection>
    <collection role="institutes" number="compmol">Computational Molecular Design</collection>
    <collection role="persons" number="weber">Weber, Marcus</collection>
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    <publishedYear>2015</publishedYear>
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    <language>eng</language>
    <pageFirst>837</pageFirst>
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    <volume>11</volume>
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    <title language="eng">Peptide polymer ligands for a tandem WW-domain, a soft multivalent protein-protein interaction: lessons on the thermodynamic fitness of flexible ligands</title>
    <parentTitle language="eng">Beilstein J. Org. Chem.</parentTitle>
    <enrichment key="PeerReviewed">yes</enrichment>
    <author> Koschek</author>
    <submitter>Marcus Weber</submitter>
    <author>Vedat Durmaz</author>
    <author> Krylova</author>
    <author> Wieczorek</author>
    <author>Pooja Gupta</author>
    <author> Richter</author>
    <author>Alexander Bujotzek</author>
    <author> Fischer</author>
    <author>Rainer Haag</author>
    <author> Freund</author>
    <author>Marcus Weber</author>
    <author> Rademann</author>
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  <doc>
    <id>6503</id>
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    <publishedYear>2014</publishedYear>
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    <language>eng</language>
    <pageFirst>309</pageFirst>
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    <edition/>
    <issue/>
    <volume>19</volume>
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    <title language="eng">Local Quantum-Like Updates in Classical Molecular Simulation Realized Within an Uncoupling-Coupling Approach</title>
    <abstract language="eng">In this article a method to improve the precision of the classical molecular dynamics force field by solving an approximation problem with scattered quantum mechanical data is presented. This novel technique is based on two steps. In the first step a partition of unity scheme is used for partitioning the state space by meshfree basis functions. As a consequence the potential can be localized for each basis function. In a second step, for one state in each meshfree basis function, the precise QM-based charges are computed. These local QM-based charges are then used, to optimize the local potential function. The performance of this method is shown for the alanine tripeptide.</abstract>
    <parentTitle language="eng">Progress in Industrial Mathematics at ECMI 2012</parentTitle>
    <identifier type="doi">10.1007/978-3-319-05365-3_42</identifier>
    <enrichment key="Series">Mathematics in Industry</enrichment>
    <submitter>Konstantin Fackeldey</submitter>
    <author>Konstantin Fackeldey</author>
    <author>Alexander Bujotzek</author>
    <collection role="institutes" number="num">Numerical Mathematics</collection>
    <collection role="institutes" number="compmol">Computational Molecular Design</collection>
    <collection role="persons" number="fackeldey">Fackeldey, Konstantin</collection>
    <collection role="projects" number="SFB765-C2">SFB765-C2</collection>
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  <doc>
    <id>4965</id>
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    <publishedYear>2013</publishedYear>
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    <language>eng</language>
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    <type>doctoralthesis</type>
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    <title language="eng">Molecular Simulation of Multivalent Ligand-Receptor Systems</title>
    <identifier type="url">http://www.diss.fu-berlin.de/diss/receive/FUDISS_thesis_000000094981</identifier>
    <advisor>Marcus Weber</advisor>
    <author>Alexander Bujotzek</author>
    <submitter>Marcus Weber</submitter>
    <collection role="institutes" number="num">Numerical Mathematics</collection>
    <collection role="institutes" number="compmol">Computational Molecular Design</collection>
    <collection role="projects" number="Matheon-A19">Matheon-A19</collection>
    <collection role="projects" number="SFB765-C2">SFB765-C2</collection>
    <thesisGrantor>Freie Universität Berlin</thesisGrantor>
  </doc>
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    <id>4658</id>
    <completedYear/>
    <publishedYear>2014</publishedYear>
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    <language>deu</language>
    <pageFirst>781</pageFirst>
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    <edition/>
    <issue>3</issue>
    <volume>52</volume>
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    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
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    <title language="deu">ZIBgridfree: Efficient Conformational Analysis by Partition-of-Unity Coupling</title>
    <parentTitle language="eng">Journal of Mathematical Chemistry</parentTitle>
    <identifier type="doi">10.1007/s10910-013-0265-1</identifier>
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    <enrichment key="PreprintUrn">urn:nbn:de:0297-zib-42570</enrichment>
    <author>Alexander Bujotzek</author>
    <submitter>Adam Nielsen</submitter>
    <author>Ole Schütt</author>
    <author>Adam Nielsen</author>
    <author>Konstantin Fackeldey</author>
    <author>Marcus Weber</author>
    <collection role="institutes" number="num">Numerical Mathematics</collection>
    <collection role="institutes" number="compmol">Computational Molecular Design</collection>
    <collection role="persons" number="fackeldey">Fackeldey, Konstantin</collection>
    <collection role="persons" number="weber">Weber, Marcus</collection>
    <collection role="projects" number="BMS-Nielsen">BMS-Nielsen</collection>
    <collection role="projects" number="Matheon-A19">Matheon-A19</collection>
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    <collection role="projects" number="SFB765-C2">SFB765-C2</collection>
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  <doc>
    <id>4650</id>
    <completedYear/>
    <publishedYear>2013</publishedYear>
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    <language>eng</language>
    <pageFirst>707</pageFirst>
    <pageLast>715</pageLast>
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    <edition/>
    <issue>4</issue>
    <volume>8</volume>
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    <title language="eng">Nonsteroidal Bivalent Estrogen Ligands - An Application of the Bivalent Concept to the Estrogen Receptor</title>
    <parentTitle language="eng">ACS Chem. Biol.</parentTitle>
    <enrichment key="PeerReviewed">yes</enrichment>
    <enrichment key="FulltextUrl">http://pubs.acs.org/doi/abs/10.1021/cb3006243</enrichment>
    <author>Min Shan</author>
    <submitter>Adam Nielsen</submitter>
    <author>Kathryn E. Carlson</author>
    <author>Alexander Bujotzek</author>
    <author>Anja Wellner</author>
    <author>Ronald Gust</author>
    <author>Marcus Weber</author>
    <author>John A. Katzenellenbogen</author>
    <author>Rainer Haag</author>
    <collection role="institutes" number="num">Numerical Mathematics</collection>
    <collection role="institutes" number="compmol">Computational Molecular Design</collection>
    <collection role="persons" number="weber">Weber, Marcus</collection>
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  <doc>
    <id>4655</id>
    <completedYear/>
    <publishedYear>2011</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>2587</pageFirst>
    <pageLast>2598</pageLast>
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    <title language="eng">Conformational Analysis of Bivalent Estrogen Receptor-Ligands: From Intramolecular to Intermolecular Binding</title>
    <parentTitle language="deu">ChemBioChem, 12(17)</parentTitle>
    <identifier type="doi">10.1002/cbic.201100529</identifier>
    <enrichment key="PeerReviewed">yes</enrichment>
    <author>Min Shan</author>
    <submitter>Adam Nielsen</submitter>
    <author>Alexander Bujotzek</author>
    <author>Frank Abendroth</author>
    <author>Oliver Seitz</author>
    <author>Marcus Weber</author>
    <author>Rainer Haag</author>
    <collection role="institutes" number="num">Numerical Mathematics</collection>
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    <collection role="persons" number="weber">Weber, Marcus</collection>
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