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Original Articles

Using Molecular Dynamics Simulations on Crambin to Evaluate the Suitability of Different Continuum Dielectric and Hydrogen Atom Models for Protein Simulations

Pages 1019-1041 | Received 12 Jul 1989, Published online: 21 May 2012

Keep up to date with the latest research on this topic with citation updates for this article.

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GregoryE. Arnold, JohnI. Manchester, BenjaminD. Townsend & RickL. Ornstein. (1994) Investigation of Domain Motions in Bacteriophage T4 Lysozyme. Journal of Biomolecular Structure and Dynamics 12:2, pages 457-474.
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MarkD. Paulsen, MichaelB. Bass & RickL. Ornstein. (1991) Analysis of Active Site Motions from a 175 picosecond Molecular Dynamics Simulation of Camphor-bound Cytochrome P450cam . Journal of Biomolecular Structure and Dynamics 9:2, pages 187-203.
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Articles from other publishers (12)

L. V. Abaturov & N. G. Nosova. (2013) Structure of crambin in solution, crystal and in the trajectories of molecular dynamics simulations. Biophysics 58:3, pages 324-340.
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Takuya Takahashi, Junnnosuke Sugiura & Kuniaki Nagayama. (2002) Comparison of all atom, continuum, and linear fitting empirical models for charge screening effect of aqueous medium surrounding a protein molecule. The Journal of Chemical Physics 116:18, pages 8232-8237.
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Leo S. D. Caves, Jeffrey D. Evanseck & Martin Karplus. (2008) Locally accessible conformations of proteins: Multiple molecular dynamics simulations of crambin. Protein Science 7:3, pages 649-666.
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N. Swamy Kandadai & M. Rami Reddy. (1996) Solution structure of papain as studied by molecular mechanics and molecular dynamics techniques. Journal of Computational Chemistry 17:11, pages 1328-1338.
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Helmut Grubmüller & Paul Tavan. (1994) Molecular dynamics of conformational substates for a simplified protein model. The Journal of Chemical Physics 101:6, pages 5047-5057.
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Gregory E. Arnold & Rick L. Ornstein. (2004) An evaluation of implicit and explicit solvent model systems for the molecular dynamics simulation of bacteriophage T4 lysozyme. Proteins: Structure, Function, and Bioinformatics 18:1, pages 19-33.
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Michael B. Bass & Rick L. Ornstein. (2004) Substrate specificity of cytochrome P450cam for L ‐ and D ‐ norcamphor as studied by molecular dynamics simulations . Journal of Computational Chemistry 14:5, pages 541-548.
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Jeanmarie Guenot & Peter A. Kollman. (2008) Molecular dynamics studies of a DNA‐binding protein: 2. An evaluation of implicit and explicit solvent models for the molecular dynamics simulation of the Escherichia coli trp repressor . Protein Science 1:9, pages 1185-1205.
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Michael B. Bass, Mark D. Paulsen & Rick L. Ornstein. (2004) Substrate mobility in a deeply buried active site: Analysis of norcamphor bound to cytochrome P‐450 cam as determined by a 201‐psec molecular dynamics simulation . Proteins: Structure, Function, and Bioinformatics 13:1, pages 26-37.
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Michael B. Bass, Derek F. Hopkins, W. Andrew N. Jaquysh & Rick L. Ornstein. (2004) A method for determining the positions of polar hydrogens added to a protein structure that maximizes protein hydrogen bonding. Proteins: Structure, Function, and Bioinformatics 12:3, pages 266-277.
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Mark D. Paulsen & Rick L. Ornstein. (1991) A 175-psec molecular dynamics simulation of camphor-bound cytochrome P-450cam. Proteins: Structure, Function, and Genetics 11:3, pages 184-204.
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Wendy D. Cornell, Allison E. Howard & Peter Kollman. (1991) Molecular mechanical potential functions and their application to study molecular systems. Current Opinion in Structural Biology 1:2, pages 201-212.
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