Chemistry software package ChemOffice Ultra 2005

Journal of Chemical Information and Modeling

Volumn 45, Issue 5, 2005, Pages 1474-1477

  Zielesny, A ^a  

^a WESTPHALIAN UNIVERSITY OF APPLIED SCIENCES   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BIOCHEMICAL ENGINEERING; COMPUTER SOFTWARE; DRAWING (FORMING); FUNCTIONS; MATHEMATICAL MODELS; STRUCTURE (COMPOSITION);

BIOCHEMICAL COMPOUNDS; CHEMISTRY CALCULATIONS; REACTION RETRIEVAL; SUPPORT FUNCTIONS;

CHEMICAL ENGINEERING;

EID: 26944474818     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci050273j     Document Type: Article

References (12)

1. Buntrock, R. E. J. Chem. Inf. Comput. Sci. 2002, 42 (6), 1505-1506.
2. Mendelsohn, L. D. J. Chem. Inf. Comput. Sci. 2004, 44 (6), 2225-2226.
3. Li, Z.; Wan, H.; Shi, y.; Ouyang, P. J. Chem. Inf. Comput. Sci. 2004, 44 (5), 1886-1890.
4. Cousins, K. R. J. Am. Chem. Soc. 2005, 127, 4115-4116.
5. ChemOffice Ultra 2005 for Microsoft Windows 2000 or Windows XP, CambridgeSoft Corporation, 100 CambridgePark Drive, Cambridge, MA 02140-9802, U.S.A. Web site: www.cambridgesoft.com.
6. ChemDraw uses a proprietary naming algorithm developed by CambridgeSoft.
7. The prediction of NMR spectra is based on the work of E. Pretsch. For details see ChemDraw documentation.
8. The calculation methods for property prediction are not documented: some seem to be proprietary to CambridgeSoft, and some use third party algorithms (e.g. for ClogP the BioByte algorithm, BioByte Corp., is used). For explanations and details see ChemDraw documentation.
9. The implemented force fields are based on the force fields MM2 and MM3 of N. L. Allinger and are extended by CambdridgeSoft. For details see Chem3D documentation.
10. MOPAC 2000: Fujitsu Ltd., Web site: www.fujitsu.com (Note: At the "Q&A" section of the CambridgeSoft Web site it is remarked that the current Chem3D Ultra update version 9.0.2 is "no longer able to install the MOPAC application as part of our ChemOffice suite. You can however preserve the version of MOPAC that came with our 9.0 release."). The described preservation process is outside the scope of a normal end user.
11. GAMESS is maintained by the Gordon research group at Iowa State University. Home page: www.msg.ameslab.gov/GAMESS/GAMESS.html. A GAMESS version for Chem3D can be downloaded from this Web site.
12. Gaussian 03: Gaussian Inc., 340 Quinnipiac St Bldg 40, Wallingford, CT 06492, U.S.A. Web site: www.Gaussian.com.