An integrating strategy of AMBER force field parameters for the photoinduced copper nucleases
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| 008 | 210128e20150101xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00214-014-1603-5 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-014-1603-5 | ||
| 245 | 0 | 3 | |a An integrating strategy of AMBER force field parameters for the photoinduced copper nucleases |h [Elektronische Daten] |c [Tuo Xue, Shanshan Cui, Yan Wang, Bo Yang, Guangju Chen] |
| 520 | 3 | |a In this research study, we develop a theoretical method for the determination of the AMBER force field parameters that are associated with the ten representative photoinduced copper nucleases. First, the ten nuclease compounds were grouped into three classes based on the same decisive ligands and similar ligand environments. The AMBER force field parameters around the central coppers for these compounds were calculated using the three-point method. Then, three sets of the ranges of force field parameters for the three classes of compounds were, respectively, summarized by taking into account the structural and ligand-environmental similarity in a same class. The ranges of force field parameters were successfully applied in the molecular mechanic calculations and the molecular dynamics simulations for some nucleases and nuclease-DNA systems. The influences of structural, electronic, and polarized factors on the ranges of force field parameters were discussed for the three classes of compounds. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2014 | ||
| 690 | 7 | |a AMBER force field parameters |2 nationallicence | |
| 690 | 7 | |a Photoinduced copper nucleases |2 nationallicence | |
| 690 | 7 | |a Ranges of force field parameters |2 nationallicence | |
| 690 | 7 | |a Parameter integration |2 nationallicence | |
| 700 | 1 | |a Xue |D Tuo |u Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Xinjiekouwai Street 19#, Haidian District, 100875, Beijing, China |4 aut | |
| 700 | 1 | |a Cui |D Shanshan |u Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Xinjiekouwai Street 19#, Haidian District, 100875, Beijing, China |4 aut | |
| 700 | 1 | |a Wang |D Yan |u Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Xinjiekouwai Street 19#, Haidian District, 100875, Beijing, China |4 aut | |
| 700 | 1 | |a Yang |D Bo |u Library, Beijing Normal University, 100875, Beijing, China |4 aut | |
| 700 | 1 | |a Chen |D Guangju |u Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Xinjiekouwai Street 19#, Haidian District, 100875, Beijing, China |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/1(2015-01-01), 1-15 |x 1432-881X |q 134:1<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-014-1603-5 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-014-1603-5 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Xue |D Tuo |u Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Xinjiekouwai Street 19#, Haidian District, 100875, Beijing, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Cui |D Shanshan |u Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Xinjiekouwai Street 19#, Haidian District, 100875, Beijing, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Wang |D Yan |u Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Xinjiekouwai Street 19#, Haidian District, 100875, Beijing, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Yang |D Bo |u Library, Beijing Normal University, 100875, Beijing, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Chen |D Guangju |u Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Xinjiekouwai Street 19#, Haidian District, 100875, Beijing, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/1(2015-01-01), 1-15 |x 1432-881X |q 134:1<1 |1 2015 |2 134 |o 214 | ||