References


 * References: **

General Texts:

Andrew R. Leach, “Molecular Modeling, Principles and Applications”, 2nd Edition, Prentice Hall, 2001. (Available on Amazon ~$90) General Text

H.-D Holtje, W. Sipple, D. Rogran, G. Folkers, “Molecular Modeling”, 3rd Edition, Wiley-VCH, 2008. (Available on Amazon, ~$75) General Text

Christpoher Cramer, “Essentials of Computational Chemistry: Theories and Modeling”, Wiley, 2004. (Available on Amazon ~$51) More Quantum Chemistry.

Tamar Schlick, “Molecular Modeling and Simulation, An Interdisciplinary Guide”, Springer, 2002 (Available on Amazon). Emphasis on Mathematical Biology.

Simulations:

M.P. Allen and D.J. Tildesley, “Computer Simulations of Liquids”, Clarendon Press, Oxford, 1989. Classic text in liquid simulations.

J.M. Haile, “Molecular Dynamics Simulation, Elementary Methods”, Wiley, 1992. Understanding the physics of MD.

Daan Frenkel & Berend Smit, “Molecular Simulations, From Algorithms to Applications”, Academic Press, 2002. Explanation of the physics behind the MD and MC algorithms.

David Landau and Kurt Binder, “A Guide to Monte Carlo Simulations in Statistical Physics”, Cambridge University Press, 2000. Excellent guide to MC methods with emphasis on physics of solids and polymers.

Richard J. Sadus, “Molecular Simulations of Fluids. Theory, Algorithms and Object-Orientation”, Elsevier, 1999. MD and MC code written in C++.

D. C. Rapaport, “The Art of Molecular Dynamic Simulation”, Cambridge, 1995. MD code written in C.

Statistical Mechanics

Daniel Zuckerman, “Statistical Physics of Biomolecules, An Introduction”, CRC Press, 2010. An introduction to statistical mechanics and thermodynamics applied to biomolecules. Extensive discussion of probability and sampling.

Journals
Journal of Chemical Theory and Computation Journal of Chemical Information and Modeling Journal of Computational Chemistry Journal of Molecular Graphics and Modeling Journal of Physical Chemistry