Crossref journal-article
Wiley
Journal of Computational Chemistry (311)
Abstract

AbstractSeveral molecular dynamics simulations were performed on three proteins—bovine apo‐calbindin D9K, human interleukin‐4 R88Q mutant, and domain IIA of bacillus subtilis glucose permease—with each of the AMBER94, CHARMM22, and OPLS‐AA force fields as implemented in CHARMM. Structural and dynamic properties such as solvent‐accessible surface area, radius of gyration, deviation from their respective experimental structures, secondary structure, and backbone order parameters are obtained from each of the 2‐ns simulations for the purpose of comparing the protein portions of these force fields. For one of the proteins, the interleukin‐4 mutant, two independent simulations were performed using the CHARMM22 force field to gauge the sensitivity of some of these properties to the specific trajectory. In general, the force fields tested performed remarkably similarly with differences on the order of those found for the two independent trajectories of interleukin‐4 with CHARMM22. When all three proteins are considered together, no force field showed any consistent trend in variations for most of the properties monitored in the study. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 1045–1057, 2002

Bibliography

Price, D. J., & Brooks, C. L. (2002). Modern protein force fields behave comparably in molecular dynamics simulations. Journal of Computational Chemistry, 23(11), 1045–1057. Portico.

Authors 2
  1. Daniel J. Price (first)
  2. Charles L. Brooks (additional)
References 75 Referenced 87
  1. 10.1021/ja9913838
  2. 10.1021/ja9939385
  3. 10.1021/ja001018c
  4. 10.1126/science.282.5389.740
  5. 10.1021/ja00124a002
  6. 10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
  7. 10.1021/ja9621760
  8. 10.1021/jp973084f
  9. {'key': 'e_1_2_5_10_2', 'volume-title': 'Biomolecular Simulation: The GROMOS96 Manual and User Guide', 'author': 'van Gunsteren W. F.', 'year': '1996'} / Biomolecular Simulation: The GROMOS96 Manual and User Guide by van Gunsteren W. F. (1996)
  10. 10.1021/ja9812397
  11. 10.1002/(SICI)1096-987X(199712)18:16<1955::AID-JCC1>3.0.CO;2-L
  12. 10.1021/ja984106u
  13. 10.1021/ja00267a063
  14. 10.1002/jcc.540160807
  15. 10.1021/jm00026a001
  16. 10.1006/jmbi.1998.1688
  17. 10.1002/(SICI)1097-0134(20000701)40:1<145::AID-PROT160>3.0.CO;2-Y
  18. 10.1021/ja962310g
  19. 10.1021/ja00016a010
  20. 10.1021/j100308a003
  21. 10.1006/jmbi.1995.0308
  22. 10.1006/jmbi.1993.1322
  23. 10.1002/(SICI)1097-0134(19981101)33:2<265::AID-PROT10>3.0.CO;2-I
  24. 10.1016/S0021-9258(19)88711-2
  25. 10.1006/jmbi.1994.0144
  26. 10.1006/jmbi.1995.0360
  27. 10.1021/bi00088a039
  28. 10.1021/bi00158a003
  29. 10.1021/bi00133a003
  30. 10.1006/jmbi.1999.3419
  31. 10.1002/jcc.540040211
  32. Cheatham T. E.unpublished work.
  33. Jorgensen W. L.BOSS version 4.2; Yale University: New Haven CT 2000.
  34. Case D. A.;Pearlman D. A.;Caldwell J. W.;Cheatham T. E.;RossIII T. E.;Simmerling C. L.;Darden T.;Merz Jr. K. M.;Stanton R. V.;Cheng A. L.;Vincent J. J.;Crowley M.;Fergusson D. M.;Radmer R. J.;Seibel G. L.AMBER6; University of California: San Francisco CA 1997.
  35. 10.1016/S0021-9258(18)35837-X / J Biol Chem by Herzberg O. (1992)
  36. 10.1021/bi00104a004
  37. 10.1063/1.445869
  38. Reiher IIIW. E.thesis (1985).
  39. {'key': 'e_1_2_5_40_2', 'first-page': '136', 'volume': '9', 'author': 'Hockney R. W.', 'year': '1970', 'journal-title': 'Methods Comput Phys'} / Methods Comput Phys by Hockney R. W. (1970)
  40. {'key': 'e_1_2_5_41_2', 'volume-title': 'Computational Physics', 'author': 'Potter D.', 'year': '1972'} / Computational Physics by Potter D. (1972)
  41. 10.1016/0021-9991(77)90098-5
  42. 10.1063/1.470117
  43. 10.1063/1.470648
  44. 10.1016/0022-2836(80)90255-7
  45. 10.1002/bip.360221211
  46. 10.1002/1097-0134(20010401)43:1<28::AID-PROT1014>3.0.CO;2-M
  47. {'key': 'e_1_2_5_48_2', 'volume-title': 'Computer Simulations of Liquids', 'author': 'Allen M. P.', 'year': '1987'} / Computer Simulations of Liquids by Allen M. P. (1987)
  48. 10.1016/0009-2614(95)01082-K
  49. 10.1021/ja00172a038
  50. 10.1021/jp984440c
  51. {'key': 'e_1_2_5_52_2', 'first-page': '426', 'volume': '101', 'author': 'Srinivasan J.', 'year': '1999', 'journal-title': 'THEOCHEM'} / THEOCHEM by Srinivasan J. (1999)
  52. 10.1016/0022-2836(70)90173-7 / J Mol Biol by IUPAC‐IUB Commision on Biochemical Nomenclature (1970)
  53. 10.1021/bi9704764
  54. {'key': 'e_1_2_5_55_2', 'first-page': '83', 'volume-title': 'Computer Simulations of Biological Systems: Theoretical and Experimental Applications', 'author': 'Kollman P. A.', 'year': '1997'} / Computer Simulations of Biological Systems: Theoretical and Experimental Applications by Kollman P. A. (1997)
  55. 10.1002/bip.360311202
  56. 10.1021/bi00230a009
  57. 10.1006/jmbi.1996.0339
  58. 10.1016/0022-2836(92)90264-K
  59. The result of ΔΔE= 2.4 kcal/mol was obtained without minimizing the respective monomers.
  60. 10.1002/1097-0134(20010401)43:1<37::AID-PROT1015>3.0.CO;2-L
  61. 10.1146/annurev.bi.53.070184.002541
  62. 10.1016/0005-2795(73)90350-4
  63. 10.1016/0006-291X(80)90741-X
  64. 10.1021/ja991309p
  65. 10.1006/jmbi.1996.0705
  66. 10.1107/S010876818300275X
  67. 10.1107/S0907444995007669
  68. 10.1021/ja960106n
  69. 10.1021/bi00252a017
  70. 10.1002/bip.1980.360190712
  71. 10.1002/prot.1038
  72. 10.1038/nsb0594-301
  73. 10.1016/0022-2836(92)90524-N
  74. Swope W.IBM's Blue Gene Project to Study Protein Folding: Early Status Report 221st ACS National Meeting: San Diego CA 2001.
  75. 10.1016/0263-7855(96)00018-5
Dates
Type When
Created 22 years, 11 months ago (Oct. 6, 2002, 8:29 a.m.)
Deposited 1 year, 10 months ago (Oct. 17, 2023, 8:39 a.m.)
Indexed 4 days, 7 hours ago (Sept. 3, 2025, 6:18 a.m.)
Issued 23 years, 3 months ago (May 31, 2002)
Published 23 years, 3 months ago (May 31, 2002)
Published Online 23 years, 3 months ago (May 31, 2002)
Published Print 23 years, 1 month ago (Aug. 1, 2002)
Funders 0

None

@article{Price_2002, title={Modern protein force fields behave comparably in molecular dynamics simulations}, volume={23}, ISSN={1096-987X}, url={http://dx.doi.org/10.1002/jcc.10083}, DOI={10.1002/jcc.10083}, number={11}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Price, Daniel J. and Brooks, Charles L.}, year={2002}, month=may, pages={1045–1057} }