YILDIRIM, Ilyas, Harry STERN, Jiří ŠPONER, Naděžda ŠPAČKOVÁ a Douglas TURNER. Effects of Restrained Sampling Space and Nonplanar Amino Groups on Free-Energy Predictions for RNA with Imino and Sheared Tandem GA Base Pairs Flanked by GC, CG, iGiC or iCIG Base Pairs. Journal of Chemical Theory and Computation. 2009, roč. 5, č. 8, s. 2088–2100. ISSN 1549-9618. |
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@article{863865, author = {Yildirim, Ilyas and Stern, Harry and Šponer, Jiří and Špačková, Naděžda and Turner, Douglas}, article_number = {8}, keywords = {base pairs; NMR; amber force field}, language = {eng}, issn = {1549-9618}, journal = {Journal of Chemical Theory and Computation}, title = {Effects of Restrained Sampling Space and Nonplanar Amino Groups on Free-Energy Predictions for RNA with Imino and Sheared Tandem GA Base Pairs Flanked by GC, CG, iGiC or iCIG Base Pairs}, volume = {5}, year = {2009} }
TY - JOUR ID - 863865 AU - Yildirim, Ilyas - Stern, Harry - Šponer, Jiří - Špačková, Naděžda - Turner, Douglas PY - 2009 TI - Effects of Restrained Sampling Space and Nonplanar Amino Groups on Free-Energy Predictions for RNA with Imino and Sheared Tandem GA Base Pairs Flanked by GC, CG, iGiC or iCIG Base Pairs JF - Journal of Chemical Theory and Computation VL - 5 IS - 8 SP - 2088–2100 EP - 2088–2100 SN - 15499618 KW - base pairs KW - NMR KW - amber force field N2 - Guanine-adenine (GA) base pairs play important roles in determining the structure, dynamics, and stability of RNA. Calculations reported here test the thermodynamic integration (TI) approach with the amber99 force field by comparing computational predictions of free energy differences with the free energy differences expected on the basis of NMR determined structures of the RNA motifs. ER -
YILDIRIM, Ilyas, Harry STERN, Jiří ŠPONER, Naděžda ŠPAČKOVÁ a Douglas TURNER. Effects of Restrained Sampling Space and Nonplanar Amino Groups on Free-Energy Predictions for RNA with Imino and Sheared Tandem GA Base Pairs Flanked by GC, CG, iGiC or iCIG Base Pairs. \textit{Journal of Chemical Theory and Computation}. 2009, roč.~5, č.~8, s.~2088–2100. ISSN~1549-9618.
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