https://puma.ub.uni-stuttgart.de/group/researchcode/simulationsPUMA RSS feed for /group/researchcode/simulations2026-04-22T12:00:11+02:00https://puma.ub.uni-stuttgart.de/bibtex/2714dca46376651961024e72878db421e/diglezakisdiglezakis2023-04-27T07:50:40+02:00simulations tools <span data-person-type="author" class="authorEditorList "><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Paul Richmond" itemprop="url" href="/person/107b8aade355592acdee2e9d30dfeefe2/author/0"><span itemprop="name">P. Richmond</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Dawn Walker" itemprop="url" href="/person/107b8aade355592acdee2e9d30dfeefe2/author/1"><span itemprop="name">D. Walker</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Simon Coakley" itemprop="url" href="/person/107b8aade355592acdee2e9d30dfeefe2/author/2"><span itemprop="name">S. Coakley</span></a></span>, </span> and <span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Daniela Romano" itemprop="url" href="/person/107b8aade355592acdee2e9d30dfeefe2/author/3"><span itemprop="name">D. Romano</span></a></span></span>. </span><span class="additional-entrytype-information"><span itemtype="http://schema.org/PublicationIssue" itemscope="itemscope" itemprop="isPartOf"><em><span itemprop="journal">Briefings in bioinformatics</span>, </em> <em><span itemtype="http://schema.org/PublicationVolume" itemscope="itemscope" itemprop="isPartOf"><span itemprop="volumeNumber">11 </span></span>(<span itemprop="issueNumber">3</span>): <span itemprop="pagination">334--347</span></em> </span>(<em><span>2010<meta content="2010" itemprop="datePublished"/></span></em>)</span>https://puma.ub.uni-stuttgart.de/bibtex/2302ba3131b9154c3d32d522413c6fb6a/diglezakisdiglezakis2018-12-03T14:28:07+01:00forschungsdaten motivation reproducibility chemistry simulations thermodynamics <span data-person-type="author" class="authorEditorList "><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Michael Schappals" itemprop="url" href="/person/10c9228faa4ec9bc0de45981d5be060db/author/0"><span itemprop="name">M. Schappals</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Andreas Mecklenfeld" itemprop="url" href="/person/10c9228faa4ec9bc0de45981d5be060db/author/1"><span itemprop="name">A. Mecklenfeld</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Leif Kröger" itemprop="url" href="/person/10c9228faa4ec9bc0de45981d5be060db/author/2"><span itemprop="name">L. Kröger</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Vitalie Botan" itemprop="url" href="/person/10c9228faa4ec9bc0de45981d5be060db/author/3"><span itemprop="name">V. Botan</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Andreas Köster" itemprop="url" href="/person/10c9228faa4ec9bc0de45981d5be060db/author/4"><span itemprop="name">A. Köster</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Simon Stephan" itemprop="url" href="/person/10c9228faa4ec9bc0de45981d5be060db/author/5"><span itemprop="name">S. Stephan</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Edder J. García" itemprop="url" href="/person/10c9228faa4ec9bc0de45981d5be060db/author/6"><span itemprop="name">E. García</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Gabor Rutkai" itemprop="url" href="/person/10c9228faa4ec9bc0de45981d5be060db/author/7"><span itemprop="name">G. Rutkai</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Gabriele Raabe" itemprop="url" href="/person/10c9228faa4ec9bc0de45981d5be060db/author/8"><span itemprop="name">G. Raabe</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Peter Klein" itemprop="url" href="/person/10c9228faa4ec9bc0de45981d5be060db/author/9"><span itemprop="name">P. Klein</span></a></span></span> and 5 other author(s). </span><span class="additional-entrytype-information"><span itemtype="http://schema.org/PublicationIssue" itemscope="itemscope" itemprop="isPartOf"><em><span itemprop="journal">Journal of Chemical Theory and Computation</span>, </em> <em><span itemtype="http://schema.org/PublicationVolume" itemscope="itemscope" itemprop="isPartOf"><span itemprop="volumeNumber">13 </span></span>(<span itemprop="issueNumber">9</span>): <span itemprop="pagination">4270-4280</span></em> </span>(<em><span>2017<meta content="2017" itemprop="datePublished"/></span></em>)<em>PMID: 28738147.</em></span>Kernfrage: How reproducible is information on a quantity xmod defined by a model, which is only accessible by computer simulation, if different codes are used?https://puma.ub.uni-stuttgart.de/bibtex/288c2137872d98a95c68ad329a304e1e4/diglezakisdiglezakis2017-08-21T13:33:48+02:00forschungsdaten metadata simulations <span data-person-type="author" class="authorEditorList "><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Richard Grunzke" itemprop="url" href="/person/15a35352d31a7f5172f513975262120c4/author/0"><span itemprop="name">R. Grunzke</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Sebastian Breuers" itemprop="url" href="/person/15a35352d31a7f5172f513975262120c4/author/1"><span itemprop="name">S. Breuers</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Sandra Gesing" itemprop="url" href="/person/15a35352d31a7f5172f513975262120c4/author/2"><span itemprop="name">S. Gesing</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Sonja Herres-Pawlis" itemprop="url" href="/person/15a35352d31a7f5172f513975262120c4/author/3"><span itemprop="name">S. Herres-Pawlis</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Martin Kruse" itemprop="url" href="/person/15a35352d31a7f5172f513975262120c4/author/4"><span itemprop="name">M. Kruse</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Dirk Blunk" itemprop="url" href="/person/15a35352d31a7f5172f513975262120c4/author/5"><span itemprop="name">D. Blunk</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Luis de la Garza" itemprop="url" href="/person/15a35352d31a7f5172f513975262120c4/author/6"><span itemprop="name">L. de la Garza</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Lars Packschies" itemprop="url" href="/person/15a35352d31a7f5172f513975262120c4/author/7"><span itemprop="name">L. Packschies</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Patrick Schäfer" itemprop="url" href="/person/15a35352d31a7f5172f513975262120c4/author/8"><span itemprop="name">P. Schäfer</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Charlotta Schärfe" itemprop="url" href="/person/15a35352d31a7f5172f513975262120c4/author/9"><span itemprop="name">C. Schärfe</span></a></span></span> and 8 other author(s). </span><span class="additional-entrytype-information"><span itemtype="http://schema.org/PublicationIssue" itemscope="itemscope" itemprop="isPartOf"><em><span itemprop="journal">Concurrency and Computation: Practice and Experience</span>, </em> <em><span itemtype="http://schema.org/PublicationVolume" itemscope="itemscope" itemprop="isPartOf"><span itemprop="volumeNumber">26 </span></span>(<span itemprop="issueNumber">10</span>): <span itemprop="pagination">1744--1759</span></em> </span>(<em><span>2014<meta content="2014" itemprop="datePublished"/></span></em>)</span>Standards-based metadata management for molecular simulations - Grunzke - 2013 - Concurrency and Computation: Practice and Experience - Wiley Online Library