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| 001 | 9867 | ||
| 005 | 20200423202741.0 | ||
| 024 | 7 | _ | |a pmid:20136299 |2 pmid |
| 024 | 7 | _ | |a 10.1063/1.3273617 |2 DOI |
| 024 | 7 | _ | |a WOS:000274319900002 |2 WOS |
| 024 | 7 | _ | |a 2128/19498 |2 Handle |
| 037 | _ | _ | |a PreJuSER-9867 |
| 041 | _ | _ | |a eng |
| 082 | _ | _ | |a 540 |
| 084 | _ | _ | |2 WoS |a Physics, Atomic, Molecular & Chemical |
| 100 | 1 | _ | |a Strodel, B. |b 0 |u FZJ |0 P:(DE-Juel1)132024 |
| 245 | _ | _ | |a Interpolation Schemes for Peptide Rearrangements |
| 260 | _ | _ | |a Melville, NY |b American Institute of Physics |c 2010 |
| 300 | _ | _ | |a 054101 |
| 336 | 7 | _ | |a Journal Article |0 PUB:(DE-HGF)16 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a article |2 DRIVER |
| 440 | _ | 0 | |a Journal of Chemical Physics |x 0021-9606 |0 3145 |y 5 |v 132 |
| 500 | _ | _ | |a M.B. gratefully acknowledges the Gates Cambridge Trust for financial support. |
| 520 | _ | _ | |a A variety of methods (in total seven) comprising different combinations of internal and Cartesian coordinates are tested for interpolation and alignment in connection attempts for polypeptide rearrangements. We consider Cartesian coordinates, the internal coordinates used in CHARMM, and natural internal coordinates, each of which has been interfaced to the OPTIM code and compared with the corresponding results for united-atom force fields. We show that aligning the methylene hydrogens to preserve the sign of a local dihedral angle, rather than minimizing a distance metric, provides significant improvements with respect to connection times and failures. We also demonstrate the superiority of natural coordinate methods in conjunction with internal alignment. Checking the potential energy of the interpolated structures can act as a criterion for the choice of the interpolation coordinate system, which reduces failures and connection times significantly. |
| 536 | _ | _ | |a Funktion und Dysfunktion des Nervensystems |c P33 |2 G:(DE-HGF) |0 G:(DE-Juel1)FUEK409 |x 0 |
| 536 | _ | _ | |a BioSoft: Makromolekulare Systeme und biologische Informationsverarbeitung |c P45 |0 G:(DE-Juel1)FUEK505 |x 1 |
| 588 | _ | _ | |a Dataset connected to Web of Science, Pubmed |
| 650 | _ | 2 | |2 MeSH |a Algorithms |
| 650 | _ | 2 | |2 MeSH |a Artificial Intelligence |
| 650 | _ | 2 | |2 MeSH |a Computer Simulation |
| 650 | _ | 2 | |2 MeSH |a Image Enhancement |
| 650 | _ | 2 | |2 MeSH |a Image Interpretation, Computer-Assisted |
| 650 | _ | 2 | |2 MeSH |a Mathematics: methods |
| 650 | _ | 2 | |2 MeSH |a Molecular Sequence Data |
| 650 | _ | 2 | |2 MeSH |a Pattern Recognition, Automated |
| 650 | _ | 2 | |2 MeSH |a Peptides: chemistry |
| 650 | _ | 2 | |2 MeSH |a Protein Conformation |
| 650 | _ | 2 | |2 MeSH |a Protein Folding |
| 650 | _ | 2 | |2 MeSH |a Thermodynamics |
| 650 | _ | 7 | |0 0 |2 NLM Chemicals |a Peptides |
| 650 | _ | 7 | |a J |2 WoSType |
| 700 | 1 | _ | |a Bauer, M.S. |b 1 |0 P:(DE-HGF)0 |
| 700 | 1 | _ | |a Fejer, S.N. |b 2 |0 P:(DE-HGF)0 |
| 700 | 1 | _ | |a Koslover, E.F. |b 3 |0 P:(DE-HGF)0 |
| 700 | 1 | _ | |a Wales, D.J. |b 4 |0 P:(DE-HGF)0 |
| 773 | _ | _ | |a 10.1063/1.3273617 |g Vol. 132, p. 054101 |p 054101 |q 132<054101 |0 PERI:(DE-600)1473050-9 |t The @journal of chemical physics |v 132 |y 2010 |x 0021-9606 |
| 856 | 7 | _ | |u http://dx.doi.org/10.1063/1.3273617 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/9867/files/1.3273617.pdf |y OpenAccess |
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| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/9867/files/1.3273617.jpg?subformat=icon-700 |x icon-700 |y OpenAccess |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/9867/files/1.3273617.pdf?subformat=pdfa |x pdfa |y OpenAccess |
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| 913 | 1 | _ | |k P33 |v Funktion und Dysfunktion des Nervensystems |l Funktion und Dysfunktion des Nervensystems |b Gesundheit |0 G:(DE-Juel1)FUEK409 |x 0 |
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| 913 | 2 | _ | |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)POF3-551 |2 G:(DE-HGF)POF3-500 |v Functional Macromolecules and Complexes |x 0 |
| 914 | 1 | _ | |y 2010 |
| 915 | _ | _ | |a OpenAccess |0 StatID:(DE-HGF)0510 |2 StatID |
| 915 | _ | _ | |a JCR/ISI refereed |0 StatID:(DE-HGF)0010 |
| 920 | 1 | _ | |k ISB-3 |l Strukturbiochemie |d 31.12.2010 |g ISB |0 I:(DE-Juel1)VDB942 |x 0 |
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| 981 | _ | _ | |a I:(DE-Juel1)IBI-7-20200312 |
| 981 | _ | _ | |a I:(DE-Juel1)ICS-6-20110106 |
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