Monte Carlo-self-consistent field

To overcome the limitations of the database search methods, conformational search methods were developed [95,96,109]. There are many such methods, exploiting different protein representations, objective function tenns, and optimization or enumeration algorithms. The search algorithms include the minimum perturbation method [97], molecular dynamics simulations [92,110,111], genetic algorithms [112], Monte Carlo and simulated annealing [113,114], multiple copy simultaneous search [115-117], self-consistent field optimization [118], and an enumeration based on the graph theory [119]. 

Starting from the normal mode approximation, one can introduce anharmonicity in different ways. Anharmonic perturbation theory [206] and local mode models [204] may be useful in some cases, where anharmonic effects are small or mostly diagonal. Vibrational self-consistent-field and configuration-interaction treatments [207, 208] can also be powerful and offer a hierarchy of approximation levels. Even more rigorous multidimensional treatments include variational calculations [209], diffusion quantum Monte Carlo, and time-dependent Hartree approaches [210]. 

Fu et al. [16] analyzed a set of 57 compounds previously used by Lombardo and other workers also. Their molecular geometries were optimized using the semiempirical self-consistent field molecular orbital calculation AMI method. Polar molecular surface areas and molecular volumes were calculated by the Monte Carlo method. The stepwise multiple regression analysis was used to obtain the correlation equations between the log BB values of the training set compounds and their structural parameters. The following model was generated after removing one outlier (Eq. 50) ... 

M. Muller and L. G. MacDowell (2000) Interface and surface properties of short polymers in solution Monte Carlo simulations and self-consistent field theory. Macromolecules 33, pp. 3902-3923... 

F. Schmid and M. Muller (1995) Quantitative comparison of self-consistent-field theories for polymers near interfaces with monte-carlo simulations. Macromolecules 28, pp. 8639-8645... 

In a later stndy, a model for absolnte free energy of solvation of organic, small inorganic, and biological molecnles in aqneons media was described. From the Monte Carlo simnlation stndies of aqneons solvation and the hydrophobic effect, we assnme that some 250 or more solvent molecnles are involved in the process. To resolve this problem, the so-called self-consistent field (SCF) solvation model for the hydrophobic effect was described. ... 

Keywords Block copolymers, Coarse-grained models, Collective phenomena. Computer simulation, Fusion, Lipid membranes, Monte Carlo techniques, Poly-mersome, Pore formation, Self-assembly, Self consistent field theory, Vesicle... 

Muller M (2006) Comparison of self-consistent field theory and Monte Carlo simulations. In Gompper G, Schick M (eds) Soft matter, vol. 1. Wiley, Weinheim... 

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