Difference between revisions of "DGHYD"
From Rizzo_Lab
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| − | The following files contain | + | 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 [http://pubs.acs.org/doi/abs/10.1021/ct050097l] | ||
| + | |||
| + | Note: The experimental values for several compounds have been corrected since publication and have been updated in the MOL2 file headers and Supplementary Information. | ||
| + | |||
{| border="1" cellpadding="8" cellspacing="0" style="background:white; text-align:left; width:60%" | {| border="1" cellpadding="8" cellspacing="0" style="background:white; text-align:left; width:60%" | ||
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! style="width:50%" !|Filename | ! style="width:50%" !|Filename | ||
|- | |- | ||
| − | | AM1-BCC | + | | AM1-BCC (N=502) |
| − | || [ | + | || [https://ringo.ams.stonybrook.edu/downloads/DGHyd/supporting.am1bcc.mol2 supporting.am1bcc.mol2] |
|- | |- | ||
| − | | AM1-CM2 | + | | AM1-CM2 (N=502) |
| − | || [ | + | || [https://ringo.ams.stonybrook.edu/downloads/DGHyd/supporting.am1cm2.mol2 supporting.am1cm2.mol2] |
|- | |- | ||
| − | | CHELPG | + | | CHELPG (N=502) |
| − | || [ | + | || [https://ringo.ams.stonybrook.edu/downloads/DGHyd/supporting.chelpg.mol2 supporting.chelpg.mol2] |
|- | |- | ||
| − | | Gasteiger | + | | Gasteiger (N=502) |
| − | || [ | + | || [https://ringo.ams.stonybrook.edu/downloads/DGHyd/supporting.gast.mol2 supporting.gast.mol2] |
|- | |- | ||
| − | | MMFF94 | + | | MMFF94 (N=502) |
| − | || [ | + | || [https://ringo.ams.stonybrook.edu/downloads/DGHyd/supporting.mmff94.mol2 supporting.mmff94.mol2] |
|- | |- | ||
| − | | | + | | MSK (N=502) |
| − | || [ | + | || [https://ringo.ams.stonybrook.edu/downloads/DGHyd/supporting.msk.mol2 supporting.msk.mol2] |
|- | |- | ||
| − | | | + | | PM3-CM2 (N=502) |
| − | || [ | + | || [https://ringo.ams.stonybrook.edu/downloads/DGHyd/supporting.pm3cm2.mol2 supporting.pm3cm2.mol2] |
|- | |- | ||
| − | | | + | | RESP (N=502) |
| − | || [ | + | || [https://ringo.ams.stonybrook.edu/downloads/DGHyd/supporting.resp.mol2 supporting.resp.mol2] |
|- | |- | ||
| − | | | + | | Monoatomics (N=11) |
| − | || [ | + | || [https://ringo.ams.stonybrook.edu/downloads/DGHyd/supporting.monoatomics.mol2 supporting.monoatomics.mol2] |
| + | |- | ||
| + | | Supplementary Information | ||
| + | || [https://ringo.ams.stonybrook.edu/downloads/DGHyd/2014.11.20.supporting_for_web.revised.pdf 2014.11.20.supporting_for_web.revised.pdf] | ||
|- | |- | ||
|} | |} | ||
| + | |||
| + | |||
| + | Please contact a current member of the lab if you face any problems. Contact information can be found [[Rizzo Lab Members and Contact Information|here]]. | ||
Latest revision as of 13:57, 30 August 2023
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 values for several compounds have been corrected since publication and have been updated in the MOL2 file headers and Supplementary Information.
| 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 |
| Supplementary Information | 2014.11.20.supporting_for_web.revised.pdf |
Please contact a current member of the lab if you face any problems. Contact information can be found here.
