Global energy minimization of small molecules combining constraint logic programming and molecular mechanics

Journal of Chemical Information and Computer Sciences

Volumn 37, Issue 6, 1997, Pages 966-970

  Zupanič, Darko ^a   Hodošček, Milan ^b   Lavrač, Nada ^a   Mozetič, Igor ^c  

^a JO EF STEFAN INSTITUTE   (Slovenia)

^b NATIONAL INSTITUTE OF CHEMISTRY   (Slovenia)

^c UNIVERSITY OF MARIBOR   (Slovenia)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SOFTWARE; CONSTRAINT THEORY; LOGIC PROGRAMMING; MOLECULAR STRUCTURE; MOLECULES; OPTIMIZATION; ORGANIC COMPOUNDS;

ALANINE DIPEPTIDE; CONSTRAINT LOGIC PROGRAMMING; METHYLALANYLACETAMIDE; MOLECULAR ENERGY MINIMIZATION;

MOLECULAR DYNAMICS;

EID: 0031269941     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci9601527     Document Type: Article

References (22)

1. Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, D. J.; Swaminathan, S.; Karplus, M. CHARMM: A Program for Macromolecular Energy, Minimization, and Dynamic Calculations. J. Comput. Chem. 1983, 4(2), 187-217.
2. e 3.5.2, ECRC Common Logic Programming System. User Manual; International Computers Limited and ECRC GmbH 1992: January 1996.
3. Branden, C.; Tooze, J. Introduction to Protein Structure; Garland Publishing, Inc.: New York and London, 1991.
4. Cohen, J. Constraint logic programming languages. Commun. ACM 1990, 33(7), 52-68.
5. Guesgen, H. W.; Hertzberg, J. Some fundamental properties of local constraint propagation. Artificial Intelligence 1988, 36, 237-247.
6. Jaffar, J.; Lassez, J.-L. Constraint logic programming. Proceedings of the 14th ACM Symposium on Principles of Programming Languages; Munich, 1987; pp 111-119.
7. Lloyd, J. W. Foundations of Logic Programming; Springer: 1987.
8. Schulze-Kremer, S. Molecular Bioinformatics: Algorithms and Applications; Walter de Gruyter: 1995.
9. Van Hentenryck, P. Constraint Satisfaction in Logic Programming; The MIT Press: Cambridge, MA, 1989.
10. Van Hentenryck, P.; Dincbas, M. Domains in logic programming. Proceedings of the 5th National Conference on Artificial Intelligence, AAAI-86; Morgan Kaufmann: Philadelphia, PA, 1986 pp 759-765.
11. SICStus Prolog user's manual, Release 3; Swedish Institute of Computer Science: Kista, Sweden, 1995.
12. van Gunsteren, W. F.; Berendsen, H. J. C. Groningen Molecular Simulation (GROMOS) Library Manual; Nijenborg 16, Groningen, The Netherlands.
13. Pearlman, D. A.; Case, D. A.; Caldwell, J. C.; Seibel, G. L.; Singh, U. C.; Weiner, P.; Kollman, P. A. AMBER 4.0; University of California: San Francisco, 1991.
14. DISCOVER/CFF91 forcefield, InsightII User Guide; Biosym/MSI: San Diego, October 1995.
15. Levitt, M.; Lifson, S. J. Mol. Biol. 1969, 46, 269.
16. Fletcher, R.; Reeves, C. M. Comput. J. 1964, 7, 149.
17. Gotō, H.; Ōsawa, E. J. Molec. Struct. (THEOCHEM) 1993, 285, 157.
18. Zimmerman, S. S.; Scheraga, H. A. Biopolymers 1997, 16, 811-843.
19. Brooks, B. R.; Janežič, D.; Karplus, M. J. Comput. Chem. 1995, 16, 1522-1542.
20. Pettitt, B. M.; Karplus, M. J. Am. Chem. Soc. 1985, 107, 1166.
21. Kostrowicki, J.; Scheraga, H. A. J. Phys. Chem. 1992, 96, 7442.
22. Mestres, J.; Scuseria, G. E. J. Comput. Chem. 1995, 16, 729.