Design Monte Carlo methods

I J, J C Cole, J P M Lommerse, R S Rowland, R Taylor and M L Verdonk 1997. Isostar A Libraij )f Information about Nonbonded Interactions. Journal of Computer-Aided Molecular Design 11 525-531. g G, W C Guida and W C Still 1989. An Internal Coordinate Monte Carlo Method for Searching lonformational Space. Journal of the American Chemical Scociety 111 4379-4386. leld C and A J Collins 1980. Introduction to Multivariate Analysis. London, Chapman Hall, ig C-W, R M Cooke, A E I Proudfoot and T N C Wells 1995. The Three-dimensional Structure of 1 ANTES. Biochemistry 34 9307-9314. 

Motoc et al.30) presented recently a Monte Carlo method designed to perform the sector partition of the molecular van der Waals envelope. Suggesting an heuristic approach for determining the proper intersection point of the three orthogonal planes defining the octants, this method may be regarded as a generalization of the character variables of Testa and Purcell. 

In designing modules of mono- or multilamp immersion-type photochemical reactors, again the concept of convergence of light distribution and reactor geometries is followed, and knowledge of light penetration in a suspension of optimal photocatalyst concentration is therefore essential. Optimal thickness of annular irradiated reaction volume is best determined by a spherical probe under conditions where only absorption by the photocatalyst has to be taken into account [12, 78, 98, 99]. The radiant power P = f(r) within the limits of r and rR, respectively, has been simulated by the Monte Carlo method on the basis of... 

Initially, the protein-like HP sequences were generated in [18] for the lattice chains of N = 512 monomeric units (statistical segments), using for simulations a Monte Carlo method and the lattice bond-fluctuation model [34], When the chain is a random (quasirandom) heteropolymer, an average over many different sequence distributions must be carried out explicitly to produce the final properties. Therefore, the sequence design scheme was repeated many times, and the results were averaged over different initial configurations. 

Shakhnovich and Gutin [26] (see also [28,159,160]) showed that it is possible to design a copolymer in such a way that it will fold into a specific conformation. To do this, they optimized the sequence, using a Monte Carlo method that randomly exchanges monomers within the sequence. In this section, we describe an extension of this approach to design a copolymer sequence that is... 

Kollman PA (1998) Recent advances in structure-based ligand design using molecular mechanics and monte carlo methods, Pharm Res, 15 368-370... 

Many computational studies of the permeation of small gas molecules through polymers have appeared, which were designed to analyze, on an atomic scale, diffusion mechanisms or to calculate the diffusion coefficient and the solubility parameters. Most of these studies have dealt with flexible polymer chains of relatively simple structure such as polyethylene, polypropylene, and poly-(isobutylene) [49,50,51,52,53], There are, however, a few reports on polymers consisting of stiff chains. For example, Mooney and MacElroy [54] studied the diffusion of small molecules in semicrystalline aromatic polymers and Cuthbert et al. [55] have calculated the Henry s law constant for a number of small molecules in polystyrene and studied the effect of box size on the calculated Henry s law constants. Most of these reports are limited to the calculation of solubility coefficients at a single temperature and in the zero-pressure limit. However, there are few reports on the calculation of solubilities at higher pressures, for example the reports by de Pablo et al. [56] on the calculation of solubilities of alkanes in polyethylene, by Abu-Shargh [53] on the calculation of solubility of propene in polypropylene, and by Lim et al. [47] on the sorption of methane and carbon dioxide in amorphous polyetherimide. In the former two cases, the authors have used Gibbs ensemble Monte Carlo method [41,57] to do the calculations, and in the latter case, the authors have used an equation-of-state method to describe the gas phase. 

To address the short comings of continuum models and yet be able to predict the discharge behavior or capacity fade is an important task. The solution suggested is by developing a novel Monte Carlo method that takes into account design properties, for example, thickness of the cathode, and use it in conjunction with microscopic properties, for example, diffusion in solid phase to predict system level properties of interest. The Monte Carlo algorithm can be considered to follow the framework of continuum models. The next section illustrates the usefulness of the Monte Carlo strategy. 

Falcioni, M., and Deem, M. W., Library design in combinatorial chemistry by Monte Carlo methods. Phys. Rev. E 61, 5948-5952 (2000). 

Various Monte Carlo methods are designed to estimate particular instances of X, p and often the ultimate goal is to compute the expectation value in the dominant eigenstate... 

B. Monte Carlo simulations. Monte Carlo methods designate simulation procedures whereby certain probabilistic features are introduced into the numerical computations. They contrast sharply with the completely deterministic algebraic expressions that are common in traditional theories of... 

Therefore, available computer graphics tools allow us to simulate any geometric structure of a photobioreactor with the same Monte Carlo algorithm and with acceptable calculation time. This recent advance in the field of the Monte Carlo method opens up interesting perspectives on photobioreactor design, for example, in relation to the optimization algorithm. 

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