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. Author manuscript; available in PMC: 2021 May 12.
Published in final edited form as: J Chem Theory Comput. 2020 Apr 30;16(5):3430–3444. doi: 10.1021/acs.jctc.0c00191

Table 2.

Drude interaction energies (EINT, kcal/mol) between the two core ions and the guanine bases of each tetrad in the T12/T21 GQ with KCl, NaCl, and LiCl. “With Solvent” are the interaction energies computed directly from the trajectory and “No Solvent” are interaction energies after removal of solvent and reoptimization of the Drude oscillators. ΔEINT is the difference between the “With Solvent” and “No Solvent” interaction energies.

KCl With Solvent No Solvent ΔEINT
Tetrad 1 −27.5 ± 4.4 −24.2 ± 4.7 3.3 ± 4.6
Tetrad 2 −66.2 ± 3.9 −64.3 ± 4.0 2.1 ± 4.0
Tetrad 3 −34.0 ± 3.4 −31.1 ± 4.4 2.9 ± 3.9
NaCl With Solvent No Solvent ΔEINT
Tetrad 1 −56.7 ± 6.7 −49.6 ± 6.6 7.1 ± 6.7
Tetrad 2 −61.0 ± 28.8 −59.8 ± 27.9 1.2 ± 28.4
Tetrad 3 −24.9 ± 18.6 −25.1 ± 18.7 0.6 ± 18.7
LiCl With Solvent No Solvent ΔEINT
Tetrad 1 −102.5 ± 9.9 −91.7 ± 10.7 10.8 ± 10.3
Tetrad 2 −102.6 ± 9.8 −98.2 ± 10.7 4.4 ± 10.4
Tetrad 3 −9.6 ± 9.0 −9.0 ± 9.1 0.6 ± 9.0