guest ::
| Home > Publications database > Topology and parameter data of thirteen non-natural amino acids for molecular simulations with CHARMM22 > print |
| Home > Publications database > Topology and parameter data of thirteen non-natural amino acids for molecular simulations with CHARMM22 > print |
| 001 | 823865 | ||
| 005 | 20220930130110.0 | ||
| 024 | 7 | _ | |a 10.1016/j.dib.2016.09.051 |2 doi |
| 024 | 7 | _ | |a 2128/12941 |2 Handle |
| 024 | 7 | _ | |a pmid:27766295 |2 pmid |
| 024 | 7 | _ | |a WOS:000453170500104 |2 WOS |
| 037 | _ | _ | |a FZJ-2016-06505 |
| 082 | _ | _ | |a 570 |
| 100 | 1 | _ | |a Olubiyi, Olujide |0 P:(DE-Juel1)138971 |b 0 |e Corresponding author |
| 245 | _ | _ | |a Topology and parameter data of thirteen non-natural amino acids for molecular simulations with CHARMM22 |
| 260 | _ | _ | |a Amsterdam [u.a.] |c 2016 |b Elsevier |
| 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 1479800111_4741 |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 In this article we provide a data package containing the topology files and parameters compatible with the CHARMM22 force field for thirteen non-natural amino acids. The force field parameters were derived based on quantum mechanical (QM) calculations involving geometry optimization and potential energy surface scanning at the HF 6-31G(d) and HF 6-311G(d,p) levels of theory. The resulting energy data points were fitted to mathematical functions representing each component of the CHARMM22 force field. Further fine-tuning of the parameters utilized molecular mechanics energies, which were iteratively calculated and compared to the corresponding QM values until the latter were satisfactorily reproduced. The final force field data were validated with molecular dynamics simulations in explicit solvent conditions. |
| 536 | _ | _ | |a 553 - Physical Basis of Diseases (POF3-553) |0 G:(DE-HGF)POF3-553 |c POF3-553 |f POF III |x 0 |
| 588 | _ | _ | |a Dataset connected to CrossRef |
| 700 | 1 | _ | |a Strodel, Birgit |0 P:(DE-Juel1)132024 |b 1 |u fzj |
| 773 | _ | _ | |a 10.1016/j.dib.2016.09.051 |g Vol. 9, p. 642 - 647 |0 PERI:(DE-600)2786545-9 |p 642 - 647 |t Data in Brief |v 9 |y 2016 |x 2352-3409 |
| 856 | 4 | _ | |y OpenAccess |u https://juser.fz-juelich.de/record/823865/files/Topology%20and%20parameter%20data%20of%20thirteen%20non-natural%20amino%20acids%20for%20molecular%20simulations%20with%20CHARMM22_2016.pdf |
| 856 | 4 | _ | |y OpenAccess |x icon |u https://juser.fz-juelich.de/record/823865/files/Topology%20and%20parameter%20data%20of%20thirteen%20non-natural%20amino%20acids%20for%20molecular%20simulations%20with%20CHARMM22_2016.gif?subformat=icon |
| 856 | 4 | _ | |y OpenAccess |x icon-1440 |u https://juser.fz-juelich.de/record/823865/files/Topology%20and%20parameter%20data%20of%20thirteen%20non-natural%20amino%20acids%20for%20molecular%20simulations%20with%20CHARMM22_2016.jpg?subformat=icon-1440 |
| 856 | 4 | _ | |y OpenAccess |x icon-180 |u https://juser.fz-juelich.de/record/823865/files/Topology%20and%20parameter%20data%20of%20thirteen%20non-natural%20amino%20acids%20for%20molecular%20simulations%20with%20CHARMM22_2016.jpg?subformat=icon-180 |
| 856 | 4 | _ | |y OpenAccess |x icon-640 |u https://juser.fz-juelich.de/record/823865/files/Topology%20and%20parameter%20data%20of%20thirteen%20non-natural%20amino%20acids%20for%20molecular%20simulations%20with%20CHARMM22_2016.jpg?subformat=icon-640 |
| 856 | 4 | _ | |y OpenAccess |x pdfa |u https://juser.fz-juelich.de/record/823865/files/Topology%20and%20parameter%20data%20of%20thirteen%20non-natural%20amino%20acids%20for%20molecular%20simulations%20with%20CHARMM22_2016.pdf?subformat=pdfa |
| 909 | C | O | |o oai:juser.fz-juelich.de:823865 |p openaire |p open_access |p OpenAPC |p driver |p VDB |p openCost |p dnbdelivery |
| 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 BioSoft – Fundamentals for future Technologies in the fields of Soft Matter and Life Sciences |1 G:(DE-HGF)POF3-550 |0 G:(DE-HGF)POF3-553 |2 G:(DE-HGF)POF3-500 |v Physical Basis of Diseases |x 0 |4 G:(DE-HGF)POF |3 G:(DE-HGF)POF3 |
| 914 | 1 | _ | |y 2016 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0200 |2 StatID |b SCOPUS |
| 915 | _ | _ | |a Creative Commons Attribution CC BY 4.0 |0 LIC:(DE-HGF)CCBY4 |2 HGFVOC |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0501 |2 StatID |b DOAJ Seal |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0500 |2 StatID |b DOAJ |
| 915 | _ | _ | |a OpenAccess |0 StatID:(DE-HGF)0510 |2 StatID |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0310 |2 StatID |b NCBI Molecular Biology Database |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0300 |2 StatID |b Medline |
| 920 | _ | _ | |l yes |
| 920 | 1 | _ | |0 I:(DE-Juel1)ICS-6-20110106 |k ICS-6 |l Strukturbiochemie |x 0 |
| 980 | 1 | _ | |a FullTexts |
| 980 | _ | _ | |a journal |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a UNRESTRICTED |
| 980 | _ | _ | |a I:(DE-Juel1)ICS-6-20110106 |
| 980 | _ | _ | |a APC |
| 981 | _ | _ | |a I:(DE-Juel1)IBI-7-20200312 |
| Library | Collection | CLSMajor | CLSMinor | Language | Author |
|---|