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Dataset Open Access

FMAP data files

Raniolo, Stefano; Limongelli, Vittorio

MARC21 XML Export

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  <datafield tag="041" ind1=" " ind2=" ">
    <subfield code="a">eng</subfield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">ligand binding mode</subfield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">ligand binding free energy</subfield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">molecular docking</subfield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">molecular dynamics</subfield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">funnel-metadynamics</subfield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">enhanced sampling</subfield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">free-energy calculations</subfield>
  <controlfield tag="005">20200304192053.0</controlfield>
  <datafield tag="500" ind1=" " ind2=" ">
    <subfield code="a">We would like to acknowledge the support of the Italian MIUR-PRIN 2017 (project id 2017FJZZRC) and the Swiss National Supercomputing Centre (CSCS) [project ID u8].</subfield>
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    <subfield code="u">Università della Svizzera Italiana</subfield>
    <subfield code="0">(orcid)0000-0002-4861-1199</subfield>
    <subfield code="a">Limongelli, Vittorio</subfield>
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    <subfield code="u">https://zenodo.org/record/3697115/files/FMAP_data.tar.gz</subfield>
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    <subfield code="c">2020-03-04</subfield>
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    <subfield code="u">Università della Svizzera Italiana</subfield>
    <subfield code="0">(orcid)0000-0003-4835-8696</subfield>
    <subfield code="a">Raniolo, Stefano</subfield>
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    <subfield code="a">FMAP data files</subfield>
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    <subfield code="c">200021_163281</subfield>
    <subfield code="a">Extensive computer simulations investigate TPP1-TERT protein-protein interaction</subfield>
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    <subfield code="u">https://creativecommons.org/licenses/by/4.0/legalcode</subfield>
    <subfield code="a">Creative Commons Attribution 4.0 International</subfield>
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    <subfield code="a">cc-by</subfield>
    <subfield code="2">opendefinition.org</subfield>
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    <subfield code="a">&lt;p&gt;The accurate study of the binding mechanism of a ligand to its molecular target is fundamental to discover new possible drug targets. In order to do that, we can employ free-energy calculations&amp;nbsp;due to their accuracy, although&amp;nbsp;the&amp;nbsp;lack in&amp;nbsp;user-friendliness&amp;nbsp;generally&amp;nbsp;hampers&amp;nbsp;their&amp;nbsp;broad application.&amp;nbsp;&lt;/p&gt;

&lt;p&gt;In this regard, the Funnel-Metadynamics Advanced Protocol (FMAP) represents a flexible and user-friendly protocol to perform Funnel-Metadynamics, a binding free-energy method that employs a funnel-shape restraint potential to obtain the ligand binding mode and the accurate calculation of the absolute ligand/protein binding free energy. Through the use of graphical interfaces, FMAP is able to assist the user during all steps of the investigation, allowing to disclose the ligand binding mode and mechanism and accurately compute the absolute protein/ligand binding free energy.&lt;/p&gt;

&lt;p&gt;This package contains inputs and outputs files&amp;nbsp;of FMAP&amp;nbsp;produced for the paradigmatic benzamidine-trypsin system.&lt;/p&gt;</subfield>
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    <subfield code="a">10.5281/zenodo.3697114</subfield>
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    <subfield code="a">dataset</subfield>
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Data volume 97.5 GB97.5 GB
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