Efficiency of rotational operators for geometric manipulation of chain molecules

Bulletin of the Korean Chemical Society

Volumn 28, Issue 10, 2007, Pages 1705-1708

  Seok, Chaok ^a   Coutsias, Evangelos A ^b  

^a Seoul National University   (South Korea)

^b UNIVERSITY OF NEW MEXICO   (United States)

Author keywords

Internal coordinates; Quaternion; Rotation matrix; Rotation operator

Indexed keywords

COMPUTATIONAL COMPLEXITY; COMPUTATIONAL EFFICIENCY; COMPUTER SIMULATION; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; SYSTEM STABILITY;

CARTESIAN COORDINATES; CHAIN MOLECULES; QUATERNION OPERATORS; ROTATIONAL OPERATORS;

CHAINS;

EID: 36048948380     PISSN: 02532964     EISSN: 12295949     Source Type: Journal    
DOI: 10.5012/bkcs.2007.28.10.1705     Document Type: Article

References (12)

1. Alvarado, C.; Kazerounian, K. Prot. Eng. 2003, 16, 717.
2. Rappaport, D. C. The Art of Molecular Dynamics Simulation; Cambridge Univ. Press: New York, 1995.
3. Thompson, H. B. J. Chem. Phys. 1967, 47, 3407.
4. Ko, H.; Shim, G.; Kim, Y. Bull. Korean Chem. Soc. 2005, 26, 2001.
5. Choi, Y.; Lee, J.; Cho, K. W.; Hwang, S.; Jeong, K.; Jung, S. Bull. Korean Chem. Soc. 2005, 26, 1203.
6. Coutsias, E. A.; Seok, C.; Dill, K. A. J. Comput. Chem. 2004, 25, 1849.
7. Jain, A.; Vaidehi, N.; Rodriguesz, G. J. Comput. Phys. 1993, 106, 258.
8. Kneller, G.; Hinsen, K. Phys. Rev. E 1994, 50, 1559.
9. Dullweber, A.; Leimkuhler, B.; McLachlan, R. J. Chem. Phys. 1997, 107, 5840.
10. Manocha, D.; Zhu, Y.; Wright, W. Comput. Appl. Biol. Sci. 1995, 11, 71.
11. Coutsias, E. A.; Seok, C.; Jacobson, M. P.; Dill, K. A. J. Comput. Chem. 2004, 25, 510.
12. Coutsias, E. A.; Romero, L. The Quaternions with Applications to Rigid Body Dynamics; Sandia National Laboratories, Technical Report SAND2004-0153, 2004.