Applications of Integration and Importance Sampling Techniques

The Karplus-Kushick method, while being mainly suitable for a molecule in vacuum, can also be used to calculate the entropy of mean force of a molecule in solvent. Because the matrix size increases as N increases, the method is limited to relatively small molecules. It has been applied only to decaglycine, butane, 4io tetradecapeptide somatostatin. For 

In this section we discuss applications of the integration and perturbation methods introduced in Eqs. [17-24). We first review the calorimetric meth- 

---

Recent years have seen the extensive application of computer simulation techniques to the study of condensed phases of matter. The two techniques of major importance are the Monte Carlo method and the method of molecular dynamics. Monte Carlo methods are ways of evaluating the partition function of a many-particle system through sampling the multidimensional integral that defines it, and can be used only for the study of equilibrium quantities such as thermodynamic properties and average local structure. Molecular dynamics methods solve Newton s classical equations of motion for a system of particles placed in a box with periodic boundary conditions, and can be used to study both equilibrium and nonequilibrium properties such as time correlation functions. 

The use of FTIR, espedaDy as variable angle reflectance technique, proved to be of crucial importance in two main types of applications where the critical issues are the importance to conserve the sample integrity and the limited amoimt of available sample. 

---