guest ::
| Home > Publications database > Emerging Era of Biomolecular Membrane Simulations: Automated Physically-Justified Force Field Development and Quality-Evaluated Databanks > print |
| Home > Publications database > Emerging Era of Biomolecular Membrane Simulations: Automated Physically-Justified Force Field Development and Quality-Evaluated Databanks > print |
| 001 | 917507 | ||
| 005 | 20230224084242.0 | ||
| 024 | 7 | _ | |a 10.1021/acs.jpcb.2c01954 |2 doi |
| 024 | 7 | _ | |a 1520-6106 |2 ISSN |
| 024 | 7 | _ | |a 1089-5647 |2 ISSN |
| 024 | 7 | _ | |a 1520-5207 |2 ISSN |
| 024 | 7 | _ | |a WOS:000813476600001 |2 WOS |
| 037 | _ | _ | |a FZJ-2023-00720 |
| 082 | _ | _ | |a 530 |
| 100 | 1 | _ | |a Antila, Hanne S. |0 0000-0002-2474-5053 |b 0 |
| 245 | _ | _ | |a Emerging Era of Biomolecular Membrane Simulations: Automated Physically-Justified Force Field Development and Quality-Evaluated Databanks |
| 260 | _ | _ | |a Washington, DC |c 2022 |b Soc. |
| 336 | 7 | _ | |a article |2 DRIVER |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |b journal |m journal |0 PUB:(DE-HGF)16 |s 1674202567_27830 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 520 | _ | _ | |a Molecular simulations of biological membranes and proxies thereof are entering a new era characterized by several key aspects. Progress starts with the realization that the outcome of the simulations can only be as good as the underlying force field, and we actually need to know precisely how good or bad the results are. Therefore, standardized procedures for data quality evaluation are being established and will be applied to biomembrane simulations available in the literature. This provides the necessary basis and impetus for new force field development. Here, we propose the systematic buildup of physically well-justified models that effectively account for the electronic polarization effects for all components of the biomembrane systems in aqueous environments. Such a massive task can only be achieved within a reasonable time scale by applying automated parametrization tools. |
| 536 | _ | _ | |a 5241 - Molecular Information Processing in Cellular Systems (POF4-524) |0 G:(DE-HGF)POF4-5241 |c POF4-524 |f POF IV |x 0 |
| 588 | _ | _ | |a Dataset connected to CrossRef, Journals: juser.fz-juelich.de |
| 700 | 1 | _ | |a Kav, Batuhan |0 P:(DE-Juel1)178946 |b 1 |u fzj |
| 700 | 1 | _ | |a Miettinen, Markus S. |0 0000-0002-3999-4722 |b 2 |
| 700 | 1 | _ | |a Martinez-Seara, Hector |0 0000-0001-9716-1713 |b 3 |
| 700 | 1 | _ | |a Jungwirth, Pavel |0 0000-0002-6892-3288 |b 4 |e Corresponding author |
| 700 | 1 | _ | |a Ollila, O. H. Samuli |0 0000-0002-8728-1006 |b 5 |e Corresponding author |
| 773 | _ | _ | |a 10.1021/acs.jpcb.2c01954 |g p. acs.jpcb.2c01954 |0 PERI:(DE-600)2006039-7 |p 4169–4183 |t The journal of physical chemistry |v 126 |y 2022 |x 1520-6106 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/917507/files/acs.jpcb.2c01954-1-1.pdf |
| 909 | C | O | |o oai:juser.fz-juelich.de:917507 |p VDB |
| 910 | 1 | _ | |a Forschungszentrum Jülich |0 I:(DE-588b)5008462-8 |k FZJ |b 1 |6 P:(DE-Juel1)178946 |
| 913 | 1 | _ | |a DE-HGF |b Key Technologies |l Natural, Artificial and Cognitive Information Processing |1 G:(DE-HGF)POF4-520 |0 G:(DE-HGF)POF4-524 |3 G:(DE-HGF)POF4 |2 G:(DE-HGF)POF4-500 |4 G:(DE-HGF)POF |v Molecular and Cellular Information Processing |9 G:(DE-HGF)POF4-5241 |x 0 |
| 914 | 1 | _ | |y 2022 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0200 |2 StatID |b SCOPUS |d 2022-11-25 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0300 |2 StatID |b Medline |d 2022-11-25 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0600 |2 StatID |b Ebsco Academic Search |d 2022-11-25 |
| 915 | _ | _ | |a Peer Review |0 StatID:(DE-HGF)0030 |2 StatID |b ASC |d 2022-11-25 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0199 |2 StatID |b Clarivate Analytics Master Journal List |d 2022-11-25 |
| 915 | _ | _ | |a WoS |0 StatID:(DE-HGF)0113 |2 StatID |b Science Citation Index Expanded |d 2022-11-25 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0150 |2 StatID |b Web of Science Core Collection |d 2022-11-25 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)1150 |2 StatID |b Current Contents - Physical, Chemical and Earth Sciences |d 2022-11-25 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0160 |2 StatID |b Essential Science Indicators |d 2022-11-25 |
| 915 | _ | _ | |a JCR |0 StatID:(DE-HGF)0100 |2 StatID |b J PHYS CHEM B : 2021 |d 2022-11-25 |
| 915 | _ | _ | |a IF < 5 |0 StatID:(DE-HGF)9900 |2 StatID |d 2022-11-25 |
| 920 | _ | _ | |l yes |
| 920 | 1 | _ | |0 I:(DE-Juel1)IBI-7-20200312 |k IBI-7 |l Strukturbiochemie |x 0 |
| 980 | _ | _ | |a journal |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a I:(DE-Juel1)IBI-7-20200312 |
| 980 | _ | _ | |a UNRESTRICTED |
| Library | Collection | CLSMajor | CLSMinor | Language | Author |
|---|