Skip to main content
. Author manuscript; available in PMC: 2019 Sep 23.
Published in final edited form as: J Chem Inf Model. 2018 Apr 19;58(5):1021–1036. doi: 10.1021/acs.jcim.7b00398

Figure 3.

Figure 3.

Energy potential for PCI between select side-chain interactions. Interactions are binned by hydrogen to orbital distance (A-D) or orbital to orbital distance (E), and both cos(Ψ) and cos(Θ), as defined in Figure 2. Additionally, a representation of the energetic minimum is shown for each interaction. A) Energy potential for a cation–π interaction between a C_TrTrTrPi atom interacting with a polar hydrogen on atom type N_TrTrTrPi2. B) Energy potential for a hydrogen bond between class N_Tr2TrTrPi interacting with a polar hydrogen on O_Tr2Tr2TrPi. C) Energy potential for a salt bridge between atom class O_Te2Te2TeTe interacting with a polar hydrogen on N_TrTrTrPi2. D) Energy potential for a hydrogen bond interaction between atom class O_Tr2Tr2TrPi interacting with a polar hydrogen on O_Tr2Tr2TrPi. E) Energy potential for a π–π interaction between the atom type C_TrTrTrPi interacting with another aromatic hydrogen (C_TrTrTrPi).