New force field for molecular simulation and crystal design developed based on the "data mining" method

Crystallography Reports

Volumn 50, Issue 2, 2005, Pages 335-337

  Hofmann, D W M ^a   Kuleshova, L N ^b  

^a GOETHE UNIVERSITY   (Germany)

^b A N NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; COMPUTER SIMULATION; CRYSTAL GROWTH; CRYSTALLOGRAPHY; DATABASE SYSTEMS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; PHASE TRANSITIONS;

CAMBRIDGE STRUCTURAL DATABASE (CSD); CRYSTAL DESIGN; INTRAMOLECULAR INTERACTION; MOLECULAR SIMULATION;

DATA MINING;

EID: 17444411497     PISSN: 10637745     EISSN: None     Source Type: Journal    
DOI: 10.1134/1.1887910     Document Type: Article

References (8)

1. R. O. Duda and P. E. Hart, Pattern Classification and Scene Analysis (Wiley, New York, 1973; Mir, Moscow, 1976).
2. D. W. M. Hofmann and T. Lengauer, J. Mol. Model. 4, 132 (1998).
3. D. W. M. Hofmann, L. N. Kuleshova, and M. Yu. Antipin, Cryst. Growth Design 4 (6), 1395 (2004).
4. G. M. Day, W. Motherwell, H. Ammon, et al., Acta Crystallogr. (in preparation).
5. M. U. Schmidt, D. W. M. Hofmann, C. Buchsbaum, and H. J. Metz (in preparation).
6. J. Apostolakis, D. W. M. Hofmann, and T. Lengauer, Using Simple Learning Machines to Derive a New Potential for Molecular Modelling (Prous Science, Barselona, 2001), p. 125.
7. L. N. Kuleshova, D. V. M. Hofmann, and M. Yu. Antipin, Kristallografiya (2005) (in press).
8. D. W. M. Hofmann and T. Lengauer, Acta Crystallogr., Sect. A: Found. Crystallogr. 53, 225 (1997).