guest ::
| Home > Publications database > Does the inclusion of electronic polarisability lead to a better modelling of peptide aggregation? > print |
| Home > Publications database > Does the inclusion of electronic polarisability lead to a better modelling of peptide aggregation? > print |
| 001 | 909157 | ||
| 005 | 20230216201744.0 | ||
| 024 | 7 | _ | |a 10.1039/D2RA01478E |2 doi |
| 024 | 7 | _ | |a 2128/31688 |2 Handle |
| 024 | 7 | _ | |a 35919139 |2 pmid |
| 024 | 7 | _ | |a WOS:000828190700001 |2 WOS |
| 037 | _ | _ | |a FZJ-2022-03036 |
| 082 | _ | _ | |a 540 |
| 100 | 1 | _ | |a Kav, Batuhan |0 P:(DE-Juel1)178946 |b 0 |
| 245 | _ | _ | |a Does the inclusion of electronic polarisability lead to a better modelling of peptide aggregation? |
| 260 | _ | _ | |a London |c 2022 |b RSC Publishing |
| 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 1676540317_5936 |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 Simulating the process of amyloid aggregation with atomic detail is a challenging task for various reasons.One of them is that it is difficult to parametrise a force field such that all protein states ranging from thefolded through the unfolded to the aggregated state are represented with the same level of accuracy.Here, we test whether the consideration of electronic polarisability improves the description of thedifferent states of Ab16–22. Surprisingly, the CHARMM Drude polarisable force field is found to performworse than its unpolarisable counterpart CHARMM36m. Sources for this failure of the Drude model arediscussed. |
| 536 | _ | _ | |a 5244 - Information Processing in Neuronal Networks (POF4-524) |0 G:(DE-HGF)POF4-5244 |c POF4-524 |f POF IV |x 0 |
| 588 | _ | _ | |a Dataset connected to CrossRef, Journals: juser.fz-juelich.de |
| 700 | 1 | _ | |a Strodel, Birgit |0 P:(DE-Juel1)132024 |b 1 |e Corresponding author |
| 773 | _ | _ | |a 10.1039/D2RA01478E |g Vol. 12, no. 32, p. 20829 - 20837 |0 PERI:(DE-600)2623224-8 |n 32 |p 20829 - 20837 |t RSC Advances |v 12 |y 2022 |x 2046-2069 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/909157/files/d2ra01478e.pdf |y OpenAccess |
| 909 | C | O | |o oai:juser.fz-juelich.de:909157 |p openaire |p open_access |p VDB |p driver |p dnbdelivery |
| 910 | 1 | _ | |a Forschungszentrum Jülich |0 I:(DE-588b)5008462-8 |k FZJ |b 0 |6 P:(DE-Juel1)178946 |
| 910 | 1 | _ | |a Forschungszentrum Jülich |0 I:(DE-588b)5008462-8 |k FZJ |b 1 |6 P:(DE-Juel1)132024 |
| 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)POF4-5244 |x 0 |
| 914 | 1 | _ | |y 2022 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0160 |2 StatID |b Essential Science Indicators |d 2021-05-04 |
| 915 | _ | _ | |a WoS |0 StatID:(DE-HGF)0113 |2 StatID |b Science Citation Index Expanded |d 2021-05-04 |
| 915 | _ | _ | |a Creative Commons Attribution-NonCommercial CC BY-NC 3.0 |0 LIC:(DE-HGF)CCBYNC3 |2 HGFVOC |
| 915 | _ | _ | |a Fees |0 StatID:(DE-HGF)0700 |2 StatID |d 2021-05-04 |
| 915 | _ | _ | |a OpenAccess |0 StatID:(DE-HGF)0510 |2 StatID |
| 915 | _ | _ | |a Article Processing Charges |0 StatID:(DE-HGF)0561 |2 StatID |d 2021-05-04 |
| 915 | _ | _ | |a National-Konsortium |0 StatID:(DE-HGF)0430 |2 StatID |d 2022-11-22 |w ger |
| 915 | _ | _ | |a JCR |0 StatID:(DE-HGF)0100 |2 StatID |b RSC ADV : 2021 |d 2022-11-22 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0200 |2 StatID |b SCOPUS |d 2022-11-22 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0300 |2 StatID |b Medline |d 2022-11-22 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0501 |2 StatID |b DOAJ Seal |d 2022-04-12T10:35:44Z |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0500 |2 StatID |b DOAJ |d 2022-04-12T10:35:44Z |
| 915 | _ | _ | |a Peer Review |0 StatID:(DE-HGF)0030 |2 StatID |b DOAJ : Blind peer review |d 2022-04-12T10:35:44Z |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0199 |2 StatID |b Clarivate Analytics Master Journal List |d 2022-11-22 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0150 |2 StatID |b Web of Science Core Collection |d 2022-11-22 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)1150 |2 StatID |b Current Contents - Physical, Chemical and Earth Sciences |d 2022-11-22 |
| 915 | _ | _ | |a IF < 5 |0 StatID:(DE-HGF)9900 |2 StatID |d 2022-11-22 |
| 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 |
| 980 | 1 | _ | |a FullTexts |
| Library | Collection | CLSMajor | CLSMinor | Language | Author |
|---|