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International
Tables for Crystallography Volume B Reciprocal space Edited by U. Shmueli © International Union of Crystallography 2006 |
International Tables for Crystallography (2006). Vol. B. ch. 3.3, p. 384
Section 3.3.3.3.4. Commercial systems
aMRC Laboratory of Molecular Biology, Hills Road, Cambridge CB2 2QH, England |
A number of very powerful molecular-modelling systems are now available commercially and we mention a few of these here. Typically, each consists of a suite of programs sharing a common data structure so that the components of a system may be acquired selectively.
The Chem-X system, from Chemical Design Ltd, enables models to be developed from sketch-pad input, provides for their geometrical optimization and interfaces the result to Gaussian80 for quantum-mechanical calculations.
MACCS , from Molecular Design Ltd, and related software (Allinger, 1976![[link]](/graphics/greenarr.gif)
; Wipke et al., 1977; Potenzone et al., 1977) has similar features and also has extensive database-maintenance facilities including data on chemical reactions.
Sybyl , from Tripos Associates (van Opdenbosch et al., 1985), also builds from sketches with a standard fragment library, and provides interfaces to quantum-mechanical routines, to various databases and to MACCS.
Insight II (Section 3.3.3.1.7) is available from Biosym and GRAMPS (Section 3.3.3.1.4) is available from T. J. O'Donnell Associates.
References
Allinger, N. L. (1976). Calculation of molecular structure and energy by force field methods. Adv. Phys. Org. Chem. 13, 1–82.Google Scholar
Opdenbosch, N. van, Cramer, R. III & Giarrusso, F. F. (1985). Sybyl, the integrated molecular modelling system. J. Mol. Graphics, 3, 110–111.Google Scholar
Potenzone, R., Cavicchi, E., Weintraub, H. J. R. & Hopfinger, A. J. (1977). Molecular mechanics and the CAMSEQ processor. Comput. Chem. 1, 187–194.Google Scholar
Wipke, W. T., Braun, H., Smith, G., Choplin, F. & Sieber, W. (1977). SECS – simulation and evaluation of chemical synthesis: strategy and planning. ACS Symp. Ser. 61, 97–125.Google Scholar
