Estimation of the absolute internal-rotation entropy of molecules with two torsional degrees of freedom from stochastic simulations

Journal of Computational Chemistry

Volumn 26, Issue 7, 2005, Pages 651-660

  Darian, Eva ^a   Hnizdo, Vladimir ^a   Fedorowicz, Adam ^a   Singh, Harshinder ^a,b   Demchuk, Eugene ^a,b  

^a NATIONAL INSTITUTE FOR OCCUPATIONAL SAFETY AND HEALTH   (United States)

^b WEST VIRGINIA UNIVERSITY   (United States)

Author keywords

Entropy; Fourier expansion; Internal rotation; Propane, chloropropane; Stilbene; Stochastic simulations

Indexed keywords

CHLOROPROPANES; FOURIER EXPANSION; INTERNAL ROTATION; STILBENE; STOCHASTIC SIMULATIONS;

APPROXIMATION THEORY; CHLORINE; COMPUTER SIMULATION; HYDROGEN; PROBLEM SOLVING; PROPANE; RANDOM PROCESSES; STATISTICAL METHODS;

ENTROPY;

EID: 18744379773     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20198     Document Type: Article

References (22)

1. Demchuk, E.; Bashford, D.; Gippert, G. P.; Case, D. A. J Mol Biol 1997, 270, 305.
2. Cheatham, T. E.; Case, D. A.; Kollman, P. A. J Biomol Struct Dyn 1998, 16, 265.
3. Wang, W.; Kollman, P. A. J Mol Biol 2000, 303, 567.
4. Wang, J. M.; Morin, P.; Wang, W.; Kollman, P. A. J Am Chem Soc 2001, 123, 5221.
5. Gohlke, H.; Case, D. A. J Comput Chem 2004, 25, 238.
6. Wilson, E. B.; Decius, J. C.; Cross, P. C. Molecular Vibrations; McGraw-Hill: New York, 1955.
7. Karplus, M.; Kushick, J. N. Macromolecules 1981, 14, 325.
8. Levy, R. M.; Karplus, M.; Kushick, J. N.; Perahia, D. Macromolecules 1984, 17, 1370.
9. Schlitter, J. Chem Phys Lett 1993, 215, 617.
10. Andricioaei I.; Karplus M. J Chem Phys 2001, 115, 6289.
11. Kolossv́ary, I. J Phys Chem A 1997, 101, 9900.
12. Chang, C.-E.; Potter, M. J.; Gilson, M. K. J Phys Chem B 2003, 107, 1048.
13. Demchuk, E.; Singh, H. Mol Phys 2001, 99, 627.
14. Hnizdo, V.; Fedorowicz, A.; Singh, H.; Demchuk, E. J Comput Chem 2003, 24, 1172.
15. Silverman, B. W. Density Estimation; Chapman and Hall: London, 1986.
16. Pitzer, K. S.; Gwinn, W. D. J Chem Phys 1942, 10, 228.
17. Pitzer, K. S. J Chem Phys 1946, 14, 239.
18. Jorgensen, W. L. BOSS version 4.3; Yale University, 2002.
19. Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. J Am Chem Soc 1996, 118, 11225.
20. Scott, D. Multivariate Density Estimation: Theory, Practice, and Visualization; John Wiley and Sons: New York, 1992.
21. Cover, T. M.; Thomas, J. A. Elements of Information Theory; John Wiley and Sons: New York, 1991.
22. McQuarrie, D. A. Statistical Mechanics; Harper Collins: New York, 1976, p. 115.