M 0-90 with T=10 . Zwitterionic AAA along with the alanine dipeptide range from 5-85 with T=5 .J Phys Chem B. IL-12 Inhibitor Formulation Author manuscript; out there in PMC 2014 April 11.Toal et al.IL-15 Inhibitor Synonyms PageNIH-PA Author Manuscript NIH-PA Author Manuscript NIH-PA Author ManuscriptFigure 7.3J(HN,H)[Hz] on the central (left panel) and C-terminal residue amide (proper panel) plotted as a function of temperature for cationic AAA (circles), zwitterionic AAA (squares) along with the AdP (triangles). The strong lines outcome in the two-state thermodynamic model fitting procedure described in the text.J Phys Chem B. Author manuscript; offered in PMC 2014 April 11.Toal et al.PageNIH-PA Author Manuscript NIH-PA Author Manuscript NIH-PA Author ManuscriptJ Phys Chem B. Author manuscript; available in PMC 2014 April 11.Figure 8.Ramachandran plots for (A) the cationic and (B) zwitterionic AAA and (C) AdP obtained by MD simulations employing the OPLS force field and SPC/E water model.Toal et al.PageNIH-PA Author Manuscript NIH-PA Author Manuscript NIH-PA Author ManuscriptJ Phys Chem B. Author manuscript; accessible in PMC 2014 April 11.Figure 9.Distribution of durations, N(t), on the (A) pPII, (B) -strand, and (C) helical conformations for cationic AAA (black circles) and AdP (red circles) derived by MD. The solid line represents exponential fits (see Table 7).Toal et al.PageNIH-PA Author Manuscript NIH-PA Author Manuscript NIH-PA Author ManuscriptJ Phys Chem B. Author manuscript; obtainable in PMC 2014 April 11.Figure ten.Radial distribution functions, g(r), of water molecules (employing H- and O-atoms of water) about the amide proton in the central residue of cationic AAA and AdP (see Figure 1, atoms depicted in blue), derived by MD. Distributions with the (B) cationic AAA and (C) AdP conformations with respect for the dihedral angle and the distance amongst the nitrogen atom of the third residue and the side-chain atom C of the central residue in AAA and also the corresponding distance in AdP (see Figure 1, the two atoms depicted in red).Toal et al.PageTableCenter (,)-coordinates and respective mole fractions in the two-dimensional Gaussian sub-distributions applied for simulation of Vibrational Spectra and J-coupling constants for Cationic AAA (AAA+), Zwitterionic AAA (AAA+-), Anionic AAA(AAA-), Alanine dipeptide (AdP), and cationic GAG (GAG+).Conformation pPII -strand right-hand helical inverse -turn type II -turn type I’ -turn inverse -turn AAA+ 0.84 (-69,145) 0.08 (-125,160) 0.04 (-60,-30) 0.04 (-85,78) AAA+- 0.84 (-69,145) 0.08 (-125,160) 0.04 (-60,-30) 0.04 (-85,78) AAA- 0.84 (-69,130) 0.08 (-125,150) 0.04 (-60,-30) 0.04 (-85,78) 0.03 (-60,120) 0.03 (20,40) 0.04 (20,-60) 0.03 (-60,-120) AdP 0.74 (-69,160) 0.16 (-115,160) 0.04 (-60,-30) GAG+ 0.72 (-69,155) 0.18 (-115,155) 0.03 (-60,-30)NIH-PA Author Manuscript NIH-PA Author Manuscript NIH-PA Author ManuscriptJ Phys Chem B. Author manuscript; accessible in PMC 2014 April 11.Toal et al.PageTableComparison of experimental50 and calculated J-coupling constants in Hertz for cationic AAA.COUPLING CONSTANT3J(HNH) 3J(HNC’) 3J(HC’) 3J(C’C’) 3J(HNC) 1J(NC)NIH-PA Author Manuscript NIH-PA Author Manuscript NIH-PA Author ManuscriptEXPERIMENTAL five.68 1.13 1.84 0.25 2.39 11.CALCULATED five.63 1.09 1.57 0.59 2.ten 11.J Phys Chem B. Author manuscript; available in PMC 2014 April 11.Toal et al.PageTableComparison of experimental and calculated 3J(HNH) coupling constants of zwitterionic AAA and also the alanine dipeptide. All values are expressed in units of Hertz.3J(HNH)NIH-PA Author.
