Monte Carlo simulation, conformational

Monte Carlo simulations provide an alternate approach to the generation of stable conformations. As with HyperChem s other simulation methods, the effects of temperature changes and solvation are easily incorporated into the calculations. 

Monte Carlo simulations are commonly used to compute the average thermodynamic properties of a molecule or a system of molecules, and have been employed extensively in the study of the structure and equilibrium properties of liquids and solutions. Monte Carlo methods have also been used to conduct conformational searches under non-equilibrium conditions. 

The hst which follows gives an outline of the properties of a Monte Carlo simulation used in the context of molecular modeling studies for sampling either multiple conformations of smaller, flexible stmctures or multiple local minima of larger macromolecules or polymers ... 

Zhang, L., Rafferty, J.L., Siepmann, J.I., Chen, B., and Schure, M.R., Chain conformation and solvent partitioning in reversed-phase liquid chromatography Monte Carlo simulations for various water/methanol concentrations, J. Chromatogr. A, 1126, 219, 2006. 

Molecular mechanics calculations are an attempt to understand the physical properties of molecular systems based upon an assumed knowledge of the way in which the energy of such systems varies as a function of the coordinates of the component atoms. While this term is most closely associated with the conformational energy analyses of small organic molecules pioneered by Allinger (1), in their more general applications molecular mechanics calculations include energy minimization studies, normal mode calculations, molecular dynamics (MD) and Monte Carlo simulations, reaction path analysis, and a number of related techniques (2). Molecular mechanics... 

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