Molecular Dynamics Simulation Studies of Liquid Acetonitrile: New Six-Site Model

Journal of Computational Chemistry

Volumn 21, Issue 10, 2000, Pages 901-908

  Grabuleda, Xavier ^a   Jaime, Carlos ^a   Kollman, Peter A ^b  

^a UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Acetonitrile solvent model; AMBER; Force field; Molecular dynamics simulation; RESP approach; Thermodynamics properties and radial distribution functions

Indexed keywords

EID: 0001441264     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/1096-987X(20000730)21:10<901::AID-JCC7>3.0.CO;2-F     Document Type: Article

References (44)

1. Schneider, H.-J. Angew Chem Int Ed Engl 1991, 30, 1417.
2. Morgantini, P.-Y.; Kollman, P. A. J Am Chem Soc 1995, 117, 6057.
3. Cheatham, T. E., III; Kollman, P. A. J Mol Biol 1996, 259, 434.
4. Meng, E. C.; Caldwell, J. W.; Kollman, P. A. J Phys Chem 1996, 100, 2367.
5. Pitera, J.; Kollman, P. A. J Mol Graphics Mod 1997, 15, 355.
6. Jorgensen, W. L.; Briggs, J. M.; Contreras, M. L. J Phys Chem 1990, 94, 1683.
7. Nagy, J.; Smith, V. H., Jr.; Weaver, D. F. J Phys Chem 1995, 99, 13868.
8. Caldwell, J. W.; Kollman, P. A. J Phys Chem 1995, 99, 6208.
9. Jorgensen, W. L. J Am Chem Soc 1981, 103, 305-340, 341-345, 345-350.
10. Liu, H. Y.; Muller-Plathe, F.; van Gunsteren, W. F. J Am Chem Soc 1995, 117, 4363.
11. Kovacs, H.; Kowalewski, J.; Laaksonen, A. J Phys Chem 1990, 94, 7378.
12. Millot, C.; Rivail, J. L. Mol Phys 1992, 77, 157.
13. Tironi, I. G.; van Gunsteren, W. F. Mol Phys 1994, 83, 381.
14. Böhm, H. J.; McDonald, I. R.; Madden, P. A. Mol Phys 1983, 49, 347.
15. Jorgensen, W. L.; Briggs, J. M. Mol Phys 1988, 63, 547.
16. Maroncelli, M. J Chem Phys 1991, 94, 2084.
17. Ladanyi, B. M.; Klein, S. J Chem Phys 1996, 105, 1552.
18. Troxler, L.; Wipff, G. J Am Chem Soc 1994, 116, 1468.
19. Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. J Am Chem Soc 1996, 118, 11225.
20. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M., Jr.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J Am Chem Soc 1995, 117, 5179.
21. Fox, T.; Kollman, P. A. J Phys Chem 1998, 102, 8070.
22. Singh, U. C.; Kollman, P. A. J Comput Chem 1984, 5, 129.
23. Besler, B. H.; Merz, K. M.; Kollman, P. A. J Comput Chem 1990, 11, 431.
24. Grabuleda, X.; Jaime, C. J Org Chem 1998, 63, 9635.
25. Pearlman, D. A.; Case, D. A.; Caldwell, J. W.; Ross, W. S.; Cheatham, T. E., III; Ferguson, D. M.; Seibel, G. L.; Singh, U. C.; Weiner, P. K.; Kollman, P. A. AMBER 4.1, University of California, San Francisco, CA, 1995.
26. Howard, A. E.; Cieplak, P.; Kollman, P. A. J Comput Chem 1995, 16, 243.
27. Wipff, G.; Kollman, P. A. N J Chem 1985, 9, 457.
28. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Wong, M. W.; Foresman, J. B.; Robb, M. A.; Head-Gordon, M.; Replogle, E. S.; Gomperts, R; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Pople, J. A. GAUSSIAN-92, Revision G.4, Gaussian, Inc., Pittsburgh, PA, 1993.
29. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Di Nola, A.; Haak, J. R. J Chem Phys 1984, 81, 3684.
30. Narayanaswany, G.; Dharmaraju, G.; Raman, G. K. J Chem Thermodyn 1981, 11, 2.
31. Ryckeart, J. P.; Ciccotti, G.; Berendsen, H. J. C. J Comput Phys 1977, 23, 327.
32. Allen, M. P.; Tildesley, D. J. Computer Simulations of Liquids; Oxford University Press: Oxford, UK, 1987.
33. Darden, T. A.; York, D.; Pedersen, L. G. J Chem Phys 1993, 98, 10089.
34. Essman, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pedersen, L. G. J Chem Phys 1995, 103, 8577.
35. Brey, W. S. Physical Chemistry and Its Biological Applications; Academic Press: New York, 1978.
36. Jorgensen, W. L. Chem Phys Lett 1982, 92, 405.
37. Pearlman, D. A.; Case, D. A.; Caldwell, J. W.; Ross, W. S.; Cheatham, T. E., III; DeBolt, S.; Ferguson, D.; Seibel, G.; Kollman, P. A. Comput Phys Commun 1995, 91, 1.
38. Cabaleiro-Lago, E. M.; Ríos, M. A. J Phys Chem A 1997, 101, 8327.
39. Gallant, R. W. Hydrocarb Proc 1969, 48, 135.
40. Akhmetkarimov, K. A.; Mai, I. I.; Muldakhmetov, Z. M. Zh Obshch Khim 1973, 43, 458.
41. An, X. M.; Mansson, M. J Chem Thermodyn 1983, 15, 287.
42. Howard, P. B.; Wadso, I. Acta Chem Scand 1970, 24, 145.
43. Coetze, J. F., Ed. Recommended Methods for Purification of Solvents and Tests for Impurities; Pergamon Press: Oxford, UK, 1982.
44. Dixon, R. W.; Kollman, P. A. J Comput Chem 1997, 18, 1632.