SIGNATURE SOFTWARE


 

 
The purpose of the SIGNATURE program is to build 3D chemical structures using specific constraints (structural constraints, geometric constraints, energetic constraints, and kinetics constraints).  Using a randomized technique, the program approximates the number of chemical structures that matches a given set of constraints.  Furthermore, the program generates samples of three-dimensional models that are statistically representative of the entire population of potential models. The constraints introduced in the system can derive from experimental techniques as diverse as elemental analysis, functional group analysis, proton-, carbon-, and silicon- NMR, mass spectrometry, gas chromatography, pycnometry, nitrogen and carbon dioxyde adsorption, mercury intrusion, SAXS, and SANS.

The main application of the SIGNATURE program is the structural elucidation of unknown compounds.



The SIGNATURE program is witten in standard C language and can be run on UNIX platforms.  The program is interfaced with the following commercial molecular modeling products: Pcmodel (Serena Software),Insight/Discover (Biosym),and Cerius2/Polygraf (MSI). SIGNATURE stands for StochastIc structure GeNerAtor of chemical StucTURE. A copy of the program can be acquired writting to the author.

The Author of the program is Jean-Loup Faulon. For more information see the overview of the program, and performances of the program.

REFERENCES (PRACTICAL APPLICATIONS):

  1. Diallo M.S, Strachan A., Faulon J.L., Goddard W.A. Properties of Petroleum Geomacromolecules Through Computer Assisted Structure Elucidation and Atomistic Simulations.1. Bulk Arabian Light Asphaltenes, Petroleum Science and Technology, 22, 877-899, 2004.
  2. Diallo M.S., Simpson A., Gassman P., Faulon J.L., Johnson Jr. J.H., Goddard W.A., Hatcher P.G. 3-D Structural Modeling of Humic Acids trhough Experimental Characterization, Computer Assisted Structure Elucidation and Atomistic Simulations. 1. Clesea Siol Humic Acid. Environ. Sci. & Technol, 37 (9), 1783 -1793, 2003. [PMID: 12775049]..   (link to journal)
  3. Diallo, M.S.; Faulon, J. L., Goddard, W. A. III. ; Johnson, J H. Jr. Binding of Hydrophobic Organic  Compounds to Dissolved Humic Substances: A Predictive Approach Based on Computer Assisted  Structure Elucidation, Atomistic Simulations and Flory-Huggins Solution Theory. In Humic  Substances: Structures, Models and Functions.  Eds. G. Davies and E.A. Ghabbour, Royal Society of  Chemistry, 2001, 221-237.
  4. Faulon, J. L., Stochastic Generator of Chemical Structure. (4) Building Polymeric Systems with  Specified Properties, J. Comput. Chem., 2001, 22, 580-590. (link to journal)
  5. Diallo, M. S.; Faulon, J. L.; Goddard, W. A. III.; Johnnson, J. H. Jr.; Weber, W. J. Jr  "Molecular  Modeling of Chelsea Humic Acid: A Hierarchical Approach Based on Experimental Characterization,  Computer Assisted Structure Elucidation and Atomistic Simulations", ACS, Division of  Environmental Chemistry, Preprints of Extended Abstracts, 219th ACS National Meeting, San  Francisco, CA, March 26-30,  Vol, 40, No 1,  2000, 343-347.
  6. Diallo, M. S. ;  Cagin, T..; Faulon, J. L.; Goddard, III, W. A., Thermodynamic Properties of  Asphaltenes: A predictive Approach Based on Computer Assited Structure Elucidation and Atomistic  Simulation, Asphalts and Asphaltenes II, Development in Petroleum Science 40B, Yen, T. F.  and  Chillingiran, G. V., Edt. Elsevier, Amsterdam, 2000.
  7. Pohl, P. I.;  Faulon, J. L.; Smith, D. M., Pore Structure of Imogolite Computer Model,  Lamgmuir, 1996, 12, 4463-4468. (link to journal)
  8. Kowaleski, I.; Vandenbroucke, M.; Taylor, J.; Faulon, J. L.; Huc, A. , Preliminary  Results  on Molecular Modeling of Asphaltene using Structure Elucidation Programs in Conjonction  with  Molecular Simulation Programs, Energy and Fuels, 1996, 10, 97-107. (link to journal)
  9. Kowaleski, I. ; Vandenbroucke, M. ; Faulon, J. L. ; Taylor, J. ; Behar, F. ; Huc A.,  Asphaltene Molecular Modeling of Boscan Crude Oil, Revue de l'I.F.P., 1996, 51, 161-170.
  10. Boduszynski, M. M. ; Faulon, J. L., Molecular Structure Elucidation of Cycloalkyl- coronenes  found in Hydrocracked Oils, Proceedings of the Dhahran 1996 Lab. RandD Center  Technical  Exchange Meeting, 35-42, 1996.
  11. Boduszynski, M. M. ;  Rechsteiner, C. E. ;  Grudoski, D. A. ;  Iwamoto, J. D. ;  Faulon J.  L., The Effect of Molecular Structure on Molecular Weight - Boiling Point Relationship for  Petroleum  Fractions, Proceedings of the Dhahran 1996 Lab. RandD Center  Technical Exchange Meeting, 23-34,  1996.
  12. Faulon, J.L., Unraveling complex molecules, CHEMTECH, 1995,25, 16-23.
  13. Faulon, J. L.; Loy, D. A.; Carlson, G. A.; Shea, K. J.  Computer-aided Structure  Elucidation forArylsilsesquioxane Gels, Computational Materials Science, 1995, 3,  334-346.
  14. Pohl, P. I. ;  Faulon, J. L. ;  Smith, D. M., Molecular Dynamics Computer Simulations of  Silica  Aerogels, J. Non Cryst. Solids, 1995, 186, 349-355.
  15. Faulon, J. L. ; Carlson, G. A., CAMD Studies of Coal Structure and Coal Liquefaction, Proceedings  of the Coal Liquefaction and Gas Conversion Contractors' Review Conference, 619-635, 1994.
  16. Faulon, J. L., Stochastic Generator of Chemical Structure. (1) Application to the  Structure Elucidation  of Large Molecules, J. Chem. Inf. Comput. Sci., 1994, 34, 1204-1218. (.pdf)
  17. Faulon, J. L. ;  Carlson, G.A. ;  Hatcher, P. G., A Three-Dimensional Model for Lignocellulose  from Gymnospermous Wood, Org. Geochem., 1994, 211, 1169-1179.
  18. Faulon, J.L. ; Hatcher, P. G., Is There Any Order in the Structure of Lignin ?, Energy and Fuels,  1994, 8, 402-407. (.pdf)
  19. Faulon, J. L. ; Mathews, J. P. ; Carlson, G. A. and Hatcher P. G., Correlation Between Microporosity and Fractal Dimension of Bituminous Coal Based on Computer-Generated  Models,  Energy and Fuels, 1994, 8, 408-414. (.pdf)
  20. Faulon, J. L., Calculating the number averaged molecular weight (Mo) of aromatic and  hydroaromatic  clusters in coal using rubber elasticity theory, Energy and Fuels, 1994, 8, 1020-1024.
  21. Hatcher, P. G. ; Faulon J. L., Coalification of Lignin from Vitrinite: A New Structural  Template  Based on a Helical Structure, Am. Chem. Soc. Div Fuel Chem. Preprints 39, 7-17, 1994.
  22. Carlson, G. A. ; Faulon, J. L., Applications of Molecular Modeling in Coal Research, Am. Chem.  Soc. Div Fuel Chem. Preprints 39, 18-29, 1994.
  23. Faulon J. L. and Carlson, G. A., CAMD Studies of Coal Structure and Coal Liquefaction, Proceedings of the Coal Liquefaction and Gas Conversion Contractors' Review Conference, 619-635, 1994.
  24. Carlson, G. A. ; Faulon, J. L. ; Pohl, P. I. ; Shelnutt, J. A., Applications of Molecular  Modeling to the Design and Characterization of Materials, Proceedings of the 93' Science and Technology Materials Conference, 12-21, 1993.
  25. Faulon, J. L. ;  Carlson, G. A. ;  Hatcher P. G., Statistical Model for Bituminous Coal:  A Three- Dimensional Evaluation of Structural and Physical Properties Based on Computer-Generated  Structures, Energy and Fuels, 1993, 7, 1062-1072. (.pdf)
  26. Faulon, J. L. ; Hatcher, P. G. ; Carlson, G.A. ; Wenzel K. A., A computer-aided Molecular  Model for High Volatile Bituminous Coal, Fuel Processing Technology, 1993, 34, 277-293.
  27. Mathews, J. P. ; Scaroni, A. ; Faulon, J. L. ; Hatcher, P. G., A Structural Model for Coalified  Wood (Vitrinite) from Medium Volatile Bituminous Coal, Proceedings of the 7th International  Conference on Coal Science, 128-138, Michaeliam, K. H. Edt, 1993.
  28. Hatcher, P. G. ;  Faulon, J. L. ;  Clifford, D. A. ;  Mathews, J. P. , A Three-dimensional  Structural Model for Humic Acids from Oxidized Soil, Proccedings of the 6th IHSS Int. Meeting, 436-446, Elsevier, Amsterdam, 1993.
  29. Hatcher, P. G. ; Wenzel, K. A. ;  Faulon, J. L., Reaction of Wood During Early  Coalification, A  Clue to the Structure of Vitrinite, Am. Chem. Soc. Div Fuel Chem. Preprints 38, 412-419, 1993.
  30. Faulon, J. L. ; Carlson, G. A. ; Mathews, J. P. ; Hatcher, P. G., Statistical Evaluation of  Physical Properties for Coal based on Computer-generated Models, Am. Chem. Soc. Div Fuel Chem.  Preprints 38, 420-430, 1993.
  31. Faulon, J.L. ; Hatcher, P.G ; Wenzel, K. A., A Computer Assisted-Structural Elucidation for Coal Macromolecule, Am. Chem. Soc. Div. Fuel Chem. Preprints 37, 900-910, 1992.
  32. Hatcher, P.G. ;  Faulon, J.L. ; Wenzel, K. A. ; Cody, G. D., A Three Dimensional Structural Model for Vitrinite from High Volatile Bituminous Coal, Am. Chem. Soc. Div. Fuel Chem. Preprints 37, 886-896, 1992.
  33. Faulon, J. L., Prediction Elucidation and Molecular Modeling. Algorithms and Applications in Geochemistry, Ph. D.Thesis, Edited by Ecole des Mines, Paris, 1991.
  34. Faulon, J.L. ;  Vandenbroucke, M. ;  Drappier, J.M. ;  Behar, F. and  Romero, M., 3D Chemical Model for Geological Macromolecules, Org. Geochem., 1990, 16, 981-993.
  35. Faulon, J.L. ; Vandenbroucke, M. ; Drappier, J.M. ; Behar, F. and Romero, M., Modeling the Chemical Structures of Sedimentary Macromolecules: The Xmol Software, Revue de l'I.F.P., 1989, 45, 161-180.

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