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. Author manuscript; available in PMC: 2018 May 9.
Published in final edited form as: J Chem Theory Comput. 2017 Apr 19;13(5):2053–2071. doi: 10.1021/acs.jctc.7b00067

Figure 3.

Figure 3

One-dimensional potential energy scans for χ dihedrals in each of the four DNA nucleosides, and each of the three indicated geometries. Backbone β, γ, and ε dihedrals and sugar pucker were constrained to canonical values in each conformational scan. QM potential energies are computed using the RIMP2/cc-pVTZ model chemistry following MP2/6-31G* optimization.