uni-leipzig-open-access/json/btad176
2024-01-25 14:46:53 +01:00

1 line
No EOL
7.6 KiB
Text

{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2023,4,22]],"date-time":"2023-04-22T04:55:12Z","timestamp":1682139312878},"reference-count":7,"publisher":"Oxford University Press (OUP)","issue":"4","license":[{"start":{"date-parts":[[2023,4,5]],"date-time":"2023-04-05T00:00:00Z","timestamp":1680652800000},"content-version":"vor","delay-in-days":4,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001659","name":"Deutsche Forschungsgemeinschaft","doi-asserted-by":"publisher","award":["421152132"]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2023,4,3]]},"abstract":"<jats:title>Abstract<\/jats:title>\n <jats:sec>\n <jats:title>Motivation<\/jats:title>\n <jats:p>The SmoothT software and webservice offers the construction of pathways from an ensemble of conformations. The user provides an archive of molecule conformations in Protein Databank (PDB) format, from which a starting and a final conformation need to be selected. The individual PDB files need to contain an energy value or score, estimating the quality of the respective confirmation. Additionally, the user has to provide a root-mean-square deviation (RMSD) cut-off, below which conformations are considered neighboring. From this, SmoothT constructs a graph that connects similar conformations.<\/jats:p>\n <\/jats:sec>\n <jats:sec>\n <jats:title>Results<\/jats:title>\n <jats:p>SmoothT returns the energetically most favorable pathway within in this graph. This pathway is directly displayed as interactive animation using the NGL viewer. Simultaneously, the energy along the pathway is plotted, highlighting the conformation that is currently displayed in the 3D window.<\/jats:p>\n <\/jats:sec>\n <jats:sec>\n <jats:title>Availability and implementation<\/jats:title>\n <jats:p>SmoothT is available as webservice at: http:\/\/proteinformatics.org\/smoothT. Examples, a tutorial, and FAQs can be found there. Ensembles up to 2 GB (compressed) can be uploaded. Results will be stored for 5\u2009days. The server is completely free and requires no registration. The C++ source code is available at: https:\/\/github.com\/starbeachlab\/smoothT.<\/jats:p>\n <\/jats:sec>","DOI":"10.1093\/bioinformatics\/btad176","type":"journal-article","created":{"date-parts":[[2023,4,5]],"date-time":"2023-04-05T17:03:31Z","timestamp":1680714211000},"source":"Crossref","is-referenced-by-count":0,"title":["SmoothT\u2014a server constructing low-energy pathways from conformational ensembles for interactive visualization and enhanced sampling"],"prefix":"10.1093","volume":"39","author":[{"ORCID":"http:\/\/orcid.org\/0000-0002-6719-2997","authenticated-orcid":false,"given":"Ren\u00e9","family":"Staritzbichler","sequence":"first","affiliation":[{"name":"Institute of Medical Physics and Biophysics, University of Leipzig , Leipzig 04107, Germany"}]},{"ORCID":"http:\/\/orcid.org\/0000-0002-0521-322X","authenticated-orcid":false,"given":"Nikola","family":"Ristic","sequence":"additional","affiliation":[{"name":"Institute of Medical Physics and Biophysics, University of Leipzig , Leipzig 04107, Germany"}]},{"given":"T\u00fclin","family":"Stapke","sequence":"additional","affiliation":[{"name":"Institute of Medical Physics and Biophysics, University of Leipzig , Leipzig 04107, Germany"}]},{"ORCID":"http:\/\/orcid.org\/0000-0003-0063-1104","authenticated-orcid":false,"given":"Peter W","family":"Hildebrand","sequence":"additional","affiliation":[{"name":"Institute of Medical Physics and Biophysics, University of Leipzig , Leipzig 04107, Germany"},{"name":"Institute of Medical Physics and Biophysics, Charit\u00e9 Universit\u00e4tsmedizin Berlin, Corporate Member of Freie Universit\u00e4t Berlin und Humboldt- Universit\u00e4t zu Berlin , Berlin 10117, Germany"},{"name":"Berlin Institute of Health at Charit\u00e9-Universit\u00e4tsmedizin , Berlin 10178, Germany"}]}],"member":"286","published-online":{"date-parts":[[2023,4,5]]},"reference":[{"key":"2023042123012366100_btad176-B1","doi-asserted-by":"crossref","volume-title":"An Introduction to Markov State Models and their Application to Long Timescale Molecular Simulation","author":"Bowman","year":"2014","DOI":"10.1007\/978-94-007-7606-7"},{"key":"2023042123012366100_btad176-B2","doi-asserted-by":"crossref","first-page":"12562","DOI":"10.1073\/pnas.202427399","article-title":"Escaping free-energy minima","volume":"99","author":"Laio","year":"2002","journal-title":"Proc Natl Acad Sci USA"},{"key":"2023042123012366100_btad176-B3","doi-asserted-by":"crossref","first-page":"1192","DOI":"10.1137\/070699500","article-title":"Transition path theory for Markov jump processes","volume":"7","author":"Metzner","year":"2009","journal-title":"Multiscale Model Simul"},{"key":"2023042123012366100_btad176-B4","doi-asserted-by":"crossref","first-page":"W576","DOI":"10.1093\/nar\/gkv402","article-title":"NGL viewer: a web application for molecular visualization","volume":"43","author":"Rose","year":"2015","journal-title":"Nucleic Acids Res"},{"key":"2023042123012366100_btad176-B5","doi-asserted-by":"crossref","first-page":"204105","DOI":"10.1063\/1.3590108","article-title":"Markov state models based on milestoning","volume":"134","author":"Sch\u00fctte","year":"2011","journal-title":"J Chem Phys"},{"key":"2023042123012366100_btad176-B6","doi-asserted-by":"crossref","first-page":"214106","DOI":"10.1063\/1.4878664","article-title":"Improved initial guess for minimum energy path calculations","volume":"140","author":"Smidstrup","year":"2014","journal-title":"J Chem Phys"},{"key":"2023042123012366100_btad176-B7","doi-asserted-by":"crossref","first-page":"187","DOI":"10.1016\/0021-9991(77)90121-8","article-title":"Nonphysical sampling distributions in Monte Carlo free-energy estimation: umbrella sampling","volume":"23","author":"Torrie","year":"1977","journal-title":"J Comput Phys"}],"container-title":["Bioinformatics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/academic.oup.com\/bioinformatics\/advance-article-pdf\/doi\/10.1093\/bioinformatics\/btad176\/49769350\/btad176.pdf","content-type":"application\/pdf","content-version":"am","intended-application":"syndication"},{"URL":"https:\/\/academic.oup.com\/bioinformatics\/article-pdf\/39\/4\/btad176\/50062628\/btad176.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/academic.oup.com\/bioinformatics\/article-pdf\/39\/4\/btad176\/50062628\/btad176.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,21]],"date-time":"2023-04-21T23:01:59Z","timestamp":1682118119000},"score":1,"resource":{"primary":{"URL":"https:\/\/academic.oup.com\/bioinformatics\/article\/doi\/10.1093\/bioinformatics\/btad176\/7108772"}},"subtitle":[],"editor":[{"given":"Alfonso","family":"Valencia","sequence":"additional","affiliation":[]}],"short-title":[],"issued":{"date-parts":[[2023,4,1]]},"references-count":7,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2023,4,3]]}},"URL":"http:\/\/dx.doi.org\/10.1093\/bioinformatics\/btad176","relation":{},"ISSN":["1367-4811"],"issn-type":[{"value":"1367-4811","type":"electronic"}],"subject":["Computational Mathematics","Computational Theory and Mathematics","Computer Science Applications","Molecular Biology","Biochemistry","Statistics and Probability"],"published-other":{"date-parts":[[2023,4,1]]},"published":{"date-parts":[[2023,4,1]]}}}