Difference between revisions of "DGHYD"

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The following files contain 11 monoatomic and 502 polyatomic small molecules with 8 distinct partial charge models as described in Rizzo et al. ''JCTC'' '''2006''' 2 (1), 128-139  [http://pubs.acs.org/doi/abs/10.1021/ct050097l] Note: Experimental free energy of hydration data for compound 253 (hexafluoropropene) has been corrected since publication.  
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The following files contain small molecules in MOL2 format consisting of 460 neutral compounds, 42 polyatomic ions,
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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]
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Note: The experimental values for several compounds have been corrected since publication and have been updated in the MOL2 file headers and Supplementary Information.
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{| 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
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|  AM1-BCC (N=502)
|| [http://george.ams.sunysb.edu/~fochtman/supporting.am1bcc.mol2 supporting.am1bcc.mol2]
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|| [http://ringo.ams.sunysb.edu/downloads/DGHyd/supporting.am1bcc.mol2 supporting.am1bcc.mol2]
 
|-
 
|-
|  AM1-CM2
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|  AM1-CM2 (N=502)
|| [http://george.ams.sunysb.edu/~fochtman/supporting.am1cm2.mol2  supporting.am1cm2.mol2]
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|| [http://ringo.ams.sunysb.edu/downloads/DGHyd/supporting.am1cm2.mol2  supporting.am1cm2.mol2]
 
|-
 
|-
|  CHELPG
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|  CHELPG (N=502)
|| [http://george.ams.sunysb.edu/~fochtman/supporting.chelpg.mol2  supporting.chelpg.mol2]
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|| [http://ringo.ams.sunysb.edu/downloads/DGHyd/supporting.chelpg.mol2  supporting.chelpg.mol2]
 
|-
 
|-
|  Gasteiger
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|  Gasteiger (N=502)
|| [http://george.ams.sunysb.edu/~fochtman/supporting.gast.mol2  supporting.gast.mol2]
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|| [http://ringo.ams.sunysb.edu/downloads/DGHyd/supporting.gast.mol2  supporting.gast.mol2]
 
|-
 
|-
|  MMFF94
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|  MMFF94 (N=502)
|| [http://george.ams.sunysb.edu/~fochtman/supporting.mmff94.mol2  supporting.mmff94.mol2]
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|| [http://ringo.ams.sunysb.edu/downloads/DGHyd/supporting.mmff94.mol2  supporting.mmff94.mol2]
 
|-
 
|-
Monoatomics
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MSK (N=502)
|| [http://george.ams.sunysb.edu/~fochtman/supporting.monoatomics.mol2  supporting.monoatomics.mol2]
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|| [http://ringo.ams.sunysb.edu/downloads/DGHyd/supporting.msk.mol2  supporting.msk.mol2]
 
|-
 
|-
MSK
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PM3-CM2 (N=502)
|| [http://george.ams.sunysb.edu/~fochtman/supporting.msk.mol2  supporting.msk.mol2]
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|| [http://ringo.ams.sunysb.edu/downloads/DGHyd/supporting.pm3cm2.mol2  supporting.pm3cm2.mol2]
 
|-
 
|-
PM3-CM2
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RESP (N=502)
|| [http://george.ams.sunysb.edu/~fochtman/supporting.pm3cm2.mol2  supporting.pm3cm2.mol2]
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|| [http://ringo.ams.sunysb.edu/downloads/DGHyd/supporting.resp.mol2  supporting.resp.mol2]
 
|-
 
|-
RESP
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Monoatomics (N=11)
|| [http://george.ams.sunysb.edu/~fochtman/supporting.resp.mol2  supporting.resp.mol2]
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|| [http://ringo.ams.sunysb.edu/downloads/DGHyd/supporting.monoatomics.mol2  supporting.monoatomics.mol2]
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|-
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|  Supplementary Information
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|| [http://ringo.ams.sunysb.edu/downloads/DGHyd/2014.11.20.supporting_for_web.revised.pdf  2014.11.20.supporting_for_web.revised.pdf]
 
|-
 
|-
 
|}
 
|}
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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 16:47, 6 February 2019

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.