Textbook: Robert Skeel, Computational Methods for Molecular Simulations
On Reserve: Andrew Leach, Molecular Modeling and Simulation: Principles and Applications, Prentice Hall, 2001. ISBN 0-582-38210-6
Reference: Tamar Schlick, Molecular Modeling and Simulation: An Interdisciplinary Guide, Springer-Verlag, 2002. ISBN 0-387-95404-X
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Lecture Topic |
Readings |
Assignments |
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Jan. 17th |
(1) Schlick Chapter 1 |
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Jan. 22nd |
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Jan. 24th |
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Jan. 29th |
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Jan. 31st |
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Feb. 4th |
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Feb. 12th |
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Feb. 14th |
(1) Smith LJ, Daura X, van Gunsteren WF, Assessing Equilibration and Convergence in Biomolecular Simulations, PROTEINS: Structure, Function, and Genetics 2002 48:487-496. |
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Feb. 21st |
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(2) Earl DJ, Deem MW, Parallel tempering: Theory, applications, and new perspectives, Phys . Chem. Chem. Phys . , 2005 , 7:3910-3916. |
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Mar. 11 |
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March 18 |
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April 1 |
