Merge pull request #59 from MobleyLab/jiyin

Jiyin
MobleyLab · Mar 24, 2018 · 0958224 · 0958224
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+## GDCC Set 1: Experimental binding free energy and binding enthalpy
+All measurements were done via isothermal titration calorimetry in 50 mM sodium phosphate buffer at pH 11.5 and 298 K. All values in kcal/mol. 
+
+|Host|Guest|Guest ID|Guest SMILES|Exp ΔG [<sup>a</sup>](#Gibb16)|Exp ΔG SEM|Exp ΔH [<sup>a</sup>](#Gibb16)|Exp ΔH SEM|Comp. Studies|
+|----|--------------------------|--------|-----------------------|------|----------|------|----------|-------------|
+|OA |5-Hexynoic acid                     |3/G1       |C#CCCCC(=O)O                      |-5.40|0.003| -7.71|0.05| [1](#YinGil), [2](#BosMichel)|
+|OA |3-Nitrobenzoic acid                 |4/G6       |C1=CC(=CC(=C1)[N+](=O)[O−])C(=O)O |-5.34|0.005| -5.67|0.01| [1](#YinGil), [2](#BosMichel)|
+|OA |4-Cyanobenzoic acid                 |5/G2       |C1=CC(=CC=C1C#N)C(=O)O            |-4.73|0.01 | -4.45|0.08| [1](#YinGil), [2](#BosMichel)|
+|OA |4-Bromoadamantane-1-carboxylic acid |6/G4       |C1C2CC3CC(C2)(CC1C3Br)C(=O)O      |-9.37|0.01 |-14.78|0.02| [1](#YinGil), [2](#BosMichel)|
+|OA |N,N,N-Trimethylhexan-1-aminium      |7/G3       |CCCCCC[N+](C)(C)C                 |-4.49|0.01 | -5.91|0.10| [1](#YinGil), [2](#BosMichel)|
+|OA |Trimethylphenethylaminium           |8/G5       |C[N+](C)(C)CCC1=CC=CC=C1          |-3.72|0.01 | -9.96|0.11| [1](#YinGil), [2](#BosMichel)|
+||
+|TEMOA |5-Hexynoic acid                     |3/G1       |C#CCCCC(=O)O                      |-5.476                 |0.006|-9.961|0.006| [1](#YinGil), [2](#BosMichel)|
+|TEMOA |3-Nitrobenzoic acid                 |4/G6       |C1=CC(=CC(=C1)[N+](=O)[O−])C(=O)O |-4.52                  |0.02 |-9.1  |0.1  | [1](#YinGil), [2](#BosMichel)|
+|TEMOA |4-Cyanobenzoic acid                 |5/G2       |C1=CC(=CC=C1C#N)C(=O)O            |-5.26                  |0.01 |-7.6  |0.1  | [1](#YinGil), [2](#BosMichel)|
+|TEMOA |4-Bromoadamantane-1-carboxylic acid |6/G4       |C1C2CC3CC(C2)(CC1C3Br)C(=O)O      |only NMR data available| --  | --   | --  | [1](#YinGil), [2](#BosMichel)|
+|TEMOA |N,N,N-Trimethylhexan-1-aminium      |7/G3       |CCCCCC[N+](C)(C)C                 |-5.73                  |0.06 |-6.62 |0.2  | [1](#YinGil), [2](#BosMichel)|
+|TEMOA |Trimethylphenethylaminium           |8/G5       |C[N+](C)(C)CCC1=CC=CC=C1          |only NMR data available| --  |  --  | --  | [1](#YinGil), [2](#BosMichel)|
+
+
+a) <a name="Gibb16"></a> Experimental Data: Sullivan MR, Sokkalingam P, Nguyen T, Donahue JP, Gibb BC. 2016. Binding of carboxylate and trimethylammonium salts to 
+octa-acid and TEMOA deep-cavity cavitands. J. Comput. Aided Mol. Des. 31:21–28. https://link.springer.com/article/10.1007/s10822-016-9925-0.
+
+Computational Studies:
+1. <a name="YinGil"></a> Yin J, Henriksen NM, Slochower DR, Gilson MK. 2016. The SAMPL5 host-guest challenge: computing binding free energies and enthalpies from explicit 
+solvent simulations by the attach-pull-release (APR) method. J. Comput. Aided Mol. Des. 31:133–45. https://link.springer.com/article/10.1007%2Fs10822-016-9970-8.
+2. <a name="BosMichel"></a>  Bosisio S, Mey ASJS, Michel J. 2016. Blinded predictions of host-guest standard free energies of binding in the SAMPL5 challenge. 
+J. Comput. Aided Mol. Des. 31:61–70. https://link.springer.com/article/10.1007/s10822-016-9933-0.