LocalSCF method for semiempirical quantum-chemical calculation of ultralarge biomolecules

Journal of Chemical Physics

Volumn 121, Issue 3, 2004, Pages 1266-1270

  Anikin, N A ^a   Anisimov, V M ^b   Bugaenko, V L ^a   Bobrikov, V V ^a   Andreyev, A M ^a  

^a Quantum Biochemistry Group   (Russian Federation)

^b FUJITSU LABORATORIES LTD   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; APPROXIMATION THEORY; CODES (SYMBOLS); COMPUTER SOFTWARE; CONFORMATIONS; ELECTRON ENERGY LEVELS; MOLECULAR DYNAMICS; PROTEINS;

ATOMIC EXPANSION; LARGE MOLECULAR SYSTEMS; LINEAR SCALING SEMIEMPIRICAL METHOD; LOCALIZED MOLECULAR ORBITALS (LMO);

QUANTUM THEORY;

ANTIBODY; CHAPERONIN; DNA DIRECTED RNA POLYMERASE; INSULIN; OXIDOREDUCTASE; RNA DIRECTED DNA POLYMERASE;

ALGORITHM; ARTICLE; CHEMISTRY; COMPUTER SIMULATION; PROTEIN QUATERNARY STRUCTURE;

ALGORITHMS; ANTIBODIES; COMPUTER SIMULATION; DNA-DIRECTED RNA POLYMERASES; GROEL PROTEIN; GROES PROTEIN; HIV-1 REVERSE TRANSCRIPTASE; INSULIN; OXIDOREDUCTASES; PROTEIN STRUCTURE, QUATERNARY;

EID: 3242880030     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1764496     Document Type: Article

References (16)

1. J. J. P. Stewart, Int. J. Quantum Chem. 58, 133 (1996).
2. A. D. Daniels, J. M. Millam, and G. E. Scuseria, J. Chem. Phys. 107, 425 (1997).
3. S. L. Dixon and K. M. Merz, Jr., J. Chem. Phys. 104, 6643 (1996).
4. T.-S. Lee, D. M. York, and W. Yang, J. Chem. Phys. 105, 2744 (1996).
5. S. Goedecker, Rev. Mod. Phys. 71, 1085 (1999).
6. S. Liu, J. M. Perez-Jorda, and W. Yang, J. Chem. Phys. 112, 1634 (2000).
7. M. Couty, C. A. Bayse, and M. B. Hall, Theor. Chem. Acc. 97, 96 (1997).
8. F. Mauri, G. Galli, and R. Car, Phys. Rev. B 47, 9973 (1993).
9. P. Ordejon, D. A. Drabold, R. M. Martin, and M. P. Grumbach, Phys. Rev. B 51, 1456 (1995).
10. N. A. Anikin, V. M. Anisimov, V. L. Bugaenko, V. V. Bobrikov, A. M. Andreyev, LOCALSCF 2003 release 2.1, Fujitsu Limited, Tokyo, Japan (2003).
11. L. Greengard, The Rapid Evaluation of Potential Fields in Particle Systems (MIT, Cambridge, 1987).
12. C. A. White and M. Head-Gordon, J. Chem. Phys. 101, 6593 (1994).
13. H. M. Berman, J. Westbrook, Z. Feng, G. Gilliland, T. N. Bhat, H. Weissig, I. N. Shindyalov, and P. E. Bourne, Nucleic Acids Res. 28, 235 (2000).
14. CACHE v5.04, CAChe Group, Fujitsu, Beaverton, OR 97006, USA (2002).
15. J. J. P. Stewart, MOPAC 2002 release 2.1 Fujitsu Limited, Tokyo, Japan (2002).
16. M. J. S. Dewar, E. G. Zoebiseh, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985).