Parametrization of aliphatic CHn united atoms of GROMOS96 force field

Journal of Computational Chemistry

Volumn 19, Issue 5, 1998, Pages 535-547

  Daura, Xavier ^a   Mark, Alan E ^a   Van Gunsteren, Wilfred F ^a  

^a ETH ZURICH   (Switzerland)

Author keywords

Force field parametrization; GROMOS96; Liquid alkanes; Molecular dynamics; Van der Waals interactions

Indexed keywords

EID: 0001751804     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19980415)19:5<535::AID-JCC6>3.0.CO;2-N     Document Type: Article

References (36)

1. W. F. van Gunsteren and H. J. C. Berendsen, Angew. Chem. Int. Ed. Engl., 29, 992 (1990).
2. W. D. Cornell, A. E. Howard, and P. A. Kollman, Curr. Opin. Struct. Biol., 1, 201 (1991).
3. P. H. Hünenberger and W. F. van Gunsteren, In Computer Simulation of Biomolecular Systems, Theoretical and Experimental Applications, Vol. 3, W. F. van Gunsteren, P. K. Weiner, and A. J. Wilkinson, Eds., ESCOM Science Publishers b.v., Leiden, 1997, p. 3.
4. J. P. Bowen and N. L. Allinger, In Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers Inc., New York, 1991, p. 81.
5. U. Dinur and A. T. Hagler, In Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers Inc., New York, 1991, p. 99.
6. S. Lifson, A. T. Hagler, and P. Dauber, J. Am. Chem. Soc., 101, 3111 (1979).
7. A. T. Hagler, S. Lifson, and P. Dauber, J. Am. Chem. Soc., 101, 5122 (1979).
8. A. T. Hagler, P. Dauber, and S. Lifson, J. Am. Chem. Soc., 101, 5131 (1979).
9. A. T. Hagler, E. Huler, and S. Lifson, J. Am. Chem. Soc., 96, 5319 (1974).
10. F. A. Momany, L. M. Carruthers, R. F. McGuire, and H. A. Scheraga, J. Phys. Chem., 78, 1595 (1974).
11. F. A. Momany, R. F. McGuire, A. W. Burgess, and H. A. Scheraga, J. Phys. Chem., 79, 2361 (1975).
12. S. J. Weiner, P. A. Kollman, D. A. Case, U. C. Singh, C. Ghio, G. Alagona, S. J. Profeta, and P. Weiner, J. Am. Chem. Soc., 106, 765 (1984).
13. J. Hermans, H. J. C. Berendsen, W. F. van Gunsteren, and J. P. M. Postma, Biopolymers, 23, 1513 (1984).
14. S. J. Weiner, P. A. Kollman, D. T. Nguyen, and D. A. Case, J. Comput. Chem., 7, 230 (1986).
15. D. J. Nelson and J. Hermans, Biopolymers, 12, 1269 (1973).
16. D. R. Ferro and J. Hermans, In Liquid Crystals and Ordered Fluids, J. F. Johnson and R. Porter, Eds., Plenum, New York, 1970, p. 259.
17. D. Poland and H. A. Scheraga, Biochemistry, 6, 3791 (1967).
18. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, and J. Hermans, In Intermolecular Forces, B. Pullman, Ed., D. Reidel Publishing Company, Dordrecht, 1981, p. 331.
19. W. L. Jorgensen, J. D. Madura, and C. J. Swenson, J. Am. Chem. Soc., 106, 6638 (1984).
20. G. Kaminski, E. M. Dutfy, T. Matsui, and W. L. Jorgensen, J. Phys. Chem., 98, 13077 (1994).
21. W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, J. Am. Chem. Soc., 118, 11225 (1996).
22. W. F. van Gunsteren and H. J. C. Berendsen, Groningen Molecular Simulation (GKOMOS) Library Manual, BIOMOS b.v., Groningen, 1987.
23. W. F. van Gunsteren, S. R. Billeter, A. A. Eising, P. H. Hünenberger, P. Krüger, A. E. Mark, W. R. P. Scott, and I. G. Tironi, Biomolecular Simulation: The GROMOS96 Manual and User Guide, vdf Hochschulverlag AG an der ETH Zürich and BIOMOS b.v., Zürich, Groningen, 1996.
24. L. G. Dunfield and A. W. Burgess, H. A. Scheraga, J. Phys. Chem., 82, 2609 (1978).
25. J. P. M. Postma, Ph.D. thesis, University of Groningen, 1985.
26. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, and J. R. Haak, J. Chem. Phys., 81, 3684 (1984).
27. J. P. Ryckaert, G. Ciccotti, and H. J. C. Berendsen, J. Comput. Phys., 23, 327 (1977).
28. W. F. van Gunsteren, T. C. Beutler, F. Fraternali, P. M. King, A. E. Mark, and P. E. Smith, In Computer Simulation of Biomolecular Systems, Theoretical and Experimental Applications, Vol. 2, W. F. van Gunsteren, P. K. Weiner, and A. J. Wilkinson, Eds., ESCOM Science Publishers b.v., Leiden, 1993, p. 315.
29. D. Fincham, N. Quirke, and D. J. Tildesley, J. Chem. Phys., 84, 4535 (1986).
30. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids, Oxford University Press, New York, 1987.
31. M. R. Spiegel, Theory and Problems of Statistics, McGraw-Hill, New York, 1972.
32. W. L. Jorgensen, BOSS Version 3.6, Yale University, New Haven, CT, 1995.
33. TRC Thermodynamic Tables-Hydrocarbons, Texas A & M University System, College Station, TX.
34. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys., 79, 926 (1983).
35. S. Cabani, P. Gianni, V. Mollica, and L. Lepori, J. Solut. Chem., 10, 563 (1981).
36. A. Ben-Naim and Y. Marcus, J. Chem. Phys., 81, 2016 (1984).