TABLE 1.
Summary of abbreviations of all structures analyzed in this study
| Abbreviation | Description | Trajectory length | 
|---|---|---|
| Lateral loops | ||
| K | X-ray structure by Kang (Kang et al., 1992), PDB code 1D59 | |
| K-M | Conventional MD simulation started from K, Na+ ions | 2.5 ns | 
| K-M(K+) | Conventional MD simulation started from K, K+ ions | 2.5 ns | 
| C1 | Conformational search CICADA structure 1 (the lowest energy one) | |
| C2 | CICADA structure 2 | |
| C3 | CICADA structure 3 | |
| C4 | CICADA structure 4, with MD-relaxed quartet geometry | |
| C1-M | Conventional MD simulation started from structure C1 | 3 ns | 
| C2-M | Conventional MD simulation started from structure C2 | 3 ns | 
| C3-M | Conventional MD simulation started from structure C3 | 3 ns | 
| C4-M | Conventional MD simulation started from structure C4 | 3 ns | 
| C1-L | LES simulation started from structure C1, parm99 | 6 ns | 
| C1-L-M | Conventional MD simulation started from the C1-L structure (last 0.5-ns average) | 3 ns | 
| K-M-L | LES simulation started from structure K-M, parm99 | 6 ns | 
| K-M-L-M | Conventional MD simulation started from K-M-L structure (last 0.5-ns average) | 3 ns | 
| Diagonal loops | ||
| Fdiag | NMR structure by Feigon (Schultze et al., 1994; Smith and Feigon, 1992), PDB code 156D | |
| Ndiag | X-ray structure by Neidle (Haider et al., 2002), PDB code 1JRN | |
| Hdiag | X-ray structure by Horvath (Horvath and Schultz, 2001), PDB code1JB7 | |
| Fdiag-M | Conventional MD started from structure Fdiag | 10 ns | 
| Hdiag-M | Conventional MD started from structure Hdiag with four integral Na+ cations | 5 ns | 
| Ndiag-M | Conventional MD started from structure Ndiag with five integral Na+ cations | 5 ns | 
| Ndiag-M(K+) | Conventional MD started from structure Ndiag, with five integral cations, in presence of K+ | 5 ns | 
| Fdiag-L | LES run started from structure Fdiag, parm99 | 6 ns | 
| Fdiag-L-M | Conventional MD simulation started from the Fdiag-L structure (last 0.5-ns average) | 3 ns | 
MD simulations were performed with parm94 parameter set if not specified otherwise.