{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,2,22]],"date-time":"2025-02-22T05:22:41Z","timestamp":1740201761509,"version":"3.37.3"},"reference-count":0,"publisher":"IOS Press","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2012]]},"abstract":"<jats:p>The Collaborative Computing Project for NMR (CCPN) has build a software framework consisting of the CCPN data model (with APIs) for NMR related data, the CcpNmr Analysis program and additional tools like CcpNmr FormatConverter. The open architecture allows for the integration of external software to extend the abilities of the CCPN framework with additional calculation methods. Recently, we have carried out the first steps for integrating our software Computer Simulation of Molecular Structures (COSMOS) into the CCPN framework. The COSMOS-NMR force field unites quantum chemical routines for the calculation of molecular properties with a molecular mechanics force field yielding the relative molecular energies. COSMOS-NMR allows introducing NMR parameters as constraints into molecular mechanics calculations. The resulting infrastructure will be made available for the NMR community. As a first application we have tested the evaluation of calculated protein structures using COSMOS-derived13C C&amp;alpha;and C&amp;beta;chemical shifts. In this paper we give an overview of the methodology and a roadmap for future developments and applications.<\/jats:p>","DOI":"10.3233\/978-1-61499-054-3-162","type":"book-chapter","created":{"date-parts":[[2025,2,21]],"date-time":"2025-02-21T08:25:19Z","timestamp":1740126319000},"source":"Crossref","is-referenced-by-count":0,"title":["Structure Simulation with Calculated NMR Parameters &amp;mdash; Integrating COSMOS into the CCPN Framework"],"prefix":"10.3233","author":[{"family":"Schneider Olaf","sequence":"additional","affiliation":[]},{"family":"Fogh Rasmus H.","sequence":"additional","affiliation":[]},{"family":"Sternberg Ulrich","sequence":"additional","affiliation":[]},{"family":"Klenin Konstantin","sequence":"additional","affiliation":[]},{"family":"Kondov Ivan","sequence":"additional","affiliation":[]}],"member":"7437","container-title":["Studies in Health Technology and Informatics","HealthGrid Applications and Technologies Meet Science Gateways for Life Sciences"],"original-title":[],"deposited":{"date-parts":[[2025,2,21]],"date-time":"2025-02-21T08:52:02Z","timestamp":1740127922000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.medra.org\/servlet\/aliasResolver?alias=iospressISSNISBN&issn=0926-9630&volume=175&spage=162"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2012]]},"references-count":0,"URL":"https:\/\/doi.org\/10.3233\/978-1-61499-054-3-162","relation":{},"ISSN":["0926-9630"],"issn-type":[{"value":"0926-9630","type":"print"}],"subject":[],"published":{"date-parts":[[2012]]}}}