caa a22 4500 605487146 CHVBK 20210128100449.0 cr unu---uuuuu 210128e20150101xx s 000 0 eng 10.1007/s00214-014-1603-5 doi (NATIONALLICENCE)springer-10.1007/s00214-014-1603-5 An integrating strategy of AMBER force field parameters for the photoinduced copper nucleases [Elektronische Daten] [Tuo Xue, Shanshan Cui, Yan Wang, Bo Yang, Guangju Chen] 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. Springer-Verlag Berlin Heidelberg, 2014 AMBER force field parameters nationallicence Photoinduced copper nucleases nationallicence Ranges of force field parameters nationallicence Parameter integration nationallicence Xue Tuo Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Xinjiekouwai Street 19#, Haidian District, 100875, Beijing, China aut Cui Shanshan Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Xinjiekouwai Street 19#, Haidian District, 100875, Beijing, China aut Wang Yan Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Xinjiekouwai Street 19#, Haidian District, 100875, Beijing, China aut Yang Bo Library, Beijing Normal University, 100875, Beijing, China aut Chen Guangju Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Xinjiekouwai Street 19#, Haidian District, 100875, Beijing, China aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/1(2015-01-01), 1-15 1432-881X 134:1<1 2015 134 214 https://doi.org/10.1007/s00214-014-1603-5 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-014-1603-5 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Xue Tuo Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Xinjiekouwai Street 19#, Haidian District, 100875, Beijing, China aut NATIONALLICENCE 700 1- Cui Shanshan Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Xinjiekouwai Street 19#, Haidian District, 100875, Beijing, China aut NATIONALLICENCE 700 1- Wang Yan Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Xinjiekouwai Street 19#, Haidian District, 100875, Beijing, China aut NATIONALLICENCE 700 1- Yang Bo Library, Beijing Normal University, 100875, Beijing, China aut NATIONALLICENCE 700 1- Chen Guangju Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Xinjiekouwai Street 19#, Haidian District, 100875, Beijing, China aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/1(2015-01-01), 1-15 1432-881X 134:1<1 2015 134 214