Difference between revisions of "DGHYD"
From Rizzo_Lab
| Line 9: | Line 9: | ||
! style="width:50%" !|Filename | ! style="width:50%" !|Filename | ||
|- | |- | ||
| − | | AM1-BCC | + | | AM1-BCC (N=502) |
|| [http://george.ams.sunysb.edu/~fochtman/supporting.am1bcc.mol2 supporting.am1bcc.mol2] | || [http://george.ams.sunysb.edu/~fochtman/supporting.am1bcc.mol2 supporting.am1bcc.mol2] | ||
|- | |- | ||
| − | | AM1-CM2 | + | | AM1-CM2 (N=502) |
|| [http://george.ams.sunysb.edu/~fochtman/supporting.am1cm2.mol2 supporting.am1cm2.mol2] | || [http://george.ams.sunysb.edu/~fochtman/supporting.am1cm2.mol2 supporting.am1cm2.mol2] | ||
|- | |- | ||
| − | | CHELPG | + | | CHELPG (N=502) |
|| [http://george.ams.sunysb.edu/~fochtman/supporting.chelpg.mol2 supporting.chelpg.mol2] | || [http://george.ams.sunysb.edu/~fochtman/supporting.chelpg.mol2 supporting.chelpg.mol2] | ||
|- | |- | ||
| − | | Gasteiger | + | | Gasteiger (N=502) |
|| [http://george.ams.sunysb.edu/~fochtman/supporting.gast.mol2 supporting.gast.mol2] | || [http://george.ams.sunysb.edu/~fochtman/supporting.gast.mol2 supporting.gast.mol2] | ||
|- | |- | ||
| − | | MMFF94 | + | | MMFF94 (N=502) |
|| [http://george.ams.sunysb.edu/~fochtman/supporting.mmff94.mol2 supporting.mmff94.mol2] | || [http://george.ams.sunysb.edu/~fochtman/supporting.mmff94.mol2 supporting.mmff94.mol2] | ||
|- | |- | ||
| − | + | | MSK (N=502) | |
| − | |||
| − | |||
| − | | MSK | ||
|| [http://george.ams.sunysb.edu/~fochtman/supporting.msk.mol2 supporting.msk.mol2] | || [http://george.ams.sunysb.edu/~fochtman/supporting.msk.mol2 supporting.msk.mol2] | ||
|- | |- | ||
| − | | PM3-CM2 | + | | PM3-CM2 (N=502) |
|| [http://george.ams.sunysb.edu/~fochtman/supporting.pm3cm2.mol2 supporting.pm3cm2.mol2] | || [http://george.ams.sunysb.edu/~fochtman/supporting.pm3cm2.mol2 supporting.pm3cm2.mol2] | ||
|- | |- | ||
| − | | RESP | + | | RESP (N=502) |
|| [http://george.ams.sunysb.edu/~fochtman/supporting.resp.mol2 supporting.resp.mol2] | || [http://george.ams.sunysb.edu/~fochtman/supporting.resp.mol2 supporting.resp.mol2] | ||
| + | |- | ||
| + | | Monoatomics (N=11) | ||
| + | || [http://george.ams.sunysb.edu/~fochtman/supporting.monoatomics.mol2 supporting.monoatomics.mol2] | ||
|- | |- | ||
|} | |} | ||
Revision as of 09:25, 20 November 2013
The following files contain small molecules in MOL2 format consisting of 460 neutral compounds, 42 polyatomic ions, and 11 monatomic ions as described in Rizzo et al. JCTC 2006 2 (1), 128-139 [1]
Note: The experimental free energy of hydration data for compound 253 (hexafluoropropene) has been corrected since publication.
| Charge Model | Filename |
|---|---|
| AM1-BCC (N=502) | supporting.am1bcc.mol2 |
| AM1-CM2 (N=502) | supporting.am1cm2.mol2 |
| CHELPG (N=502) | supporting.chelpg.mol2 |
| Gasteiger (N=502) | supporting.gast.mol2 |
| MMFF94 (N=502) | supporting.mmff94.mol2 |
| MSK (N=502) | supporting.msk.mol2 |
| PM3-CM2 (N=502) | supporting.pm3cm2.mol2 |
| RESP (N=502) | supporting.resp.mol2 |
| Monoatomics (N=11) | supporting.monoatomics.mol2 |
