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LIBRIS Formathandbok  (Information om MARC21)
FältnamnIndikatorerMetadata
00006332naa a2200649 4500
001oai:DiVA.org:kth-266543
003SwePub
008200131s2019 | |||||||||||000 ||eng|
009oai:DiVA.org:su-178586
0247 a https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-2665432 URI
0247 a https://doi.org/10.1021/acs.jcim.9b006652 DOI
0247 a https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-1785862 URI
040 a (SwePub)kthd (SwePub)su
041 a engb eng
042 9 SwePub
072 7a ref2 swepub-contenttype
072 7a art2 swepub-publicationtype
1001 a Abraham, Mark Jamesu KTH,Science for Life Laboratory, SciLifeLab4 aut0 (Swepub:kth)u102ehmb
2451 0a Sharing Data from Molecular Simulations
264 c 2019-09-17
264 1b AMER CHEMICAL SOC,c 2019
338 a print2 rdacarrier
500 a QC 20200131
520 a Given the need for modern researchers to produce open, reproducible scientific output, the lack of standards and best practices for sharing data and workflows used to produce and analyze molecular dynamics (MD) simulations has become an important issue in the field. There are now multiple well-established packages to perform molecular dynamics simulations, often highly tuned for exploiting specific classes of hardware, each with strong communities surrounding them, but with very limited interoperability/transferability options. Thus, the choice of the software package often dictates the workflow for both simulation production and analysis. The level of detail in documenting the workflows and analysis code varies greatly in published work, hindering reproducibility of the reported results and the ability for other researchers to build on these studies. An increasing number of researchers are motivated to make their data available, but many challenges remain in order to effectively share and reuse simulation data. To discuss these and other issues related to best practices in the field in general, we organized a workshop in November 2018 (https://bioexcel.eu/events/workshop-on-sharing-data-from-molecular-simulations/). Here, we present a brief overview of this workshop and topics discussed. We hope this effort will spark further conversation in the MD community to pave the way toward more open, interoperable, and reproducible outputs coming from research studies using MD simulations.
650 7a NATURVETENSKAPx Data- och informationsvetenskapx Programvaruteknik0 (SwePub)102052 hsv//swe
650 7a NATURAL SCIENCESx Computer and Information Sciencesx Software Engineering0 (SwePub)102052 hsv//eng
650 7a NATURVETENSKAPx Data- och informationsvetenskap0 (SwePub)1022 hsv//swe
650 7a NATURAL SCIENCESx Computer and Information Sciences0 (SwePub)1022 hsv//eng
650 7a NATURVETENSKAPx Biologix Bioinformatik och systembiologi0 (SwePub)106102 hsv//swe
650 7a NATURAL SCIENCESx Biological Sciencesx Bioinformatics and Systems Biology0 (SwePub)106102 hsv//eng
7001 a Apostolov, Rossenu KTH,Parallelldatorcentrum, PDC4 aut0 (Swepub:kth)u1o64um1
7001 a Barnoud, Jonathanu Univ Groningen, NL-9712 CP Groningen, Netherlands.;Univ Bristol, Intangible Real Lab, Bristol, Avon, England.4 aut
7001 a Bauer, Paulu KTH,Science for Life Laboratory, SciLifeLab4 aut0 (Swepub:kth)u1bbghyj
7001 a Blau, Christianu KTH,Science for Life Laboratory, SciLifeLab4 aut0 (Swepub:kth)u10ree13
7001 a Bonvin, Alexandre M. J. J.u Univ Utrecht, Bijvoet Ctr, Fac Sci, Utrecht, Netherlands.4 aut
7001 a Chavent, Matthieuu Univ Paul Sabatier, IPBS, F-31062 Toulouse, France.4 aut
7001 a Chodera, Johnu Mem Sloan Kettering Canc Ctr, Sloan Kettering Inst, Computat & Syst Biol Program, New York, NY 10065 USA.4 aut
7001 a Condic-Jurkic, Karmenu Mem Sloan Kettering Canc Ctr, Sloan Kettering Inst, Computat & Syst Biol Program, New York, NY 10065 USA.;Open Force Field Consortium, La Jolla, CA USA.4 aut
7001 a Delemotte, Lucieu KTH,Science for Life Laboratory, SciLifeLab4 aut0 (Swepub:kth)u15w0he7
7001 a Grubmueller, Helmutu Max Planck Inst Biophys Chem, D-37077 Gottingen, Germany.4 aut
7001 a Howard, Rebeccau Stockholms universitet,KTH,Science for Life Laboratory, SciLifeLab,Institutionen för biokemi och biofysik,Science for Life Laboratory (SciLifeLab)4 aut0 (Swepub:su)rhowa
7001 a Jordan, E. Josephu Stockholms universitet,Institutionen för biokemi och biofysik,Science for Life Laboratory (SciLifeLab)4 aut0 (Swepub:su)jojo8025
7001 a Lindahl, Erik,d 1972-u Stockholms universitet,KTH,Science for Life Laboratory, SciLifeLab,Institutionen för biokemi och biofysik,Science for Life Laboratory (SciLifeLab),KTH Royal Institute of Technology, Sweden4 aut0 (Swepub:su)erlin
7001 a Ollila, O. H. Samuliu Univ Helsinki, Inst Biotechnol, SF-00100 Helsinki, Finland.4 aut
7001 a Selent, Janau Pompeu Fabra Univ, Hosp del Mar Med Res Inst IMIM, Res Programme Biomed Informat, Barcelona 08002, Spain.;Pompeu Fabra Univ, Dept Expt & Hlth Sci, Barcelona 08002, Spain.4 aut
7001 a Smith, Daniel G. A.u Mol Sci Software Inst, Blacksburg, VA 24060 USA.4 aut
7001 a Stansfeld, Phillip J.u Univ Oxford, Dept Biochem, Oxford OX1 2JD, England.;Univ Warwick, Sch Life Sci, Coventry CV4 7AL, W Midlands, England.;Univ Warwick, Dept Chem, Coventry CV4 7AL, W Midlands, England.4 aut
7001 a Tiemann, Johanna K. S.u Univ Leipzig, Fac Med, Inst Med Phys & Biophys, D-04107 Leipzig, Germany.4 aut
7001 a Trellet, Mikaelu Univ Utrecht, Bijvoet Ctr, Fac Sci, Utrecht, Netherlands.4 aut
7001 a Woods, Christopheru Univ Bristol, Bristol BS8 1TH, Avon, England.4 aut
7001 a Zhmurov, Artemu KTH,Science for Life Laboratory, SciLifeLab4 aut0 (Swepub:kth)u17tvbr9
7102 a KTHb Science for Life Laboratory, SciLifeLab4 org
7730 t Journal of Chemical Information and Modelingd : AMER CHEMICAL SOCg 59:10, s. 4093-4099q 59:10<4093-4099x 1549-9596x 1549-960X
8564 u http://dspace.library.uu.nl/bitstream/1874/387046/1/acs.jcim.9b00665.pdf
8564 8u https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-266543
8564 8u https://doi.org/10.1021/acs.jcim.9b00665
8564 8u https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-178586

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