Free Energy and the Entropy of Macromolecular Systems by Computer Simulation

Calculation of the Free Energy and the Entropy of Macromolecular Systems by Computer Simulation 

Florida State University, Tallahassee, Florida 32306-40S2 

More specifically, for a common model of liquid argon, for example, the energy of a configuration is the sum of the Lennard-Jones interactions between 

Reviews in Computational Chemistry, Volume 12 Kenny B. Lipkowitz and Donald B. Boyd, Editors Wiley-VCH, John Wiley and Sons, Inc., New York, 1998 

The first part of this chapter contains a short introduction to statistical mechanics of continuum models of fluids and macromolecules. The next section presents a discussion of basic sampling theory (importance sampling) and the Metropolis Monte Carlo and molecular dynamics methods. The remainder of the chapter is devoted to descriptions of methods for calculating F and S, including those that were mentioned above as well as others. 

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Boyd, Wiley-VCH, New York, 1998, pp. 1-74. Calculation of the Free Energy and the Entropy of Macromolecular Systems by Computer Simulation. 

Eds., Wiley-VCH, New York, 1998, Vol. 12, pp. 1-74. Calculation of the Free Energy and the Entropy of Macromolecular Systems by Computer Simulation. T. P. Ly brand, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1990, Vol. 1, pp. 295-320. Computer Simulation of Biomolecular Systems Using Molecular Dynamics and Free Energy Perturbation Methods. 

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