Monte Carlo simulations, efficiency modelling

Once developed, these integrated models could be used for several purposes. When combined with Monte Carlo simulation, biomarker models can aid in designing clinical trials that are efficient, powerful, informative, and robust. This integration will continue to improve as mechanism-based models of disease are defined, mechanism-based therapeutic interventions are developed and described, and the relationships between drug exposure and clinical response and toxicity are defined. Functional genomics, proteomics, and lipomics will provide support for defining each of these three factors. 

The bond fluctuation model (BFM) [51] has proved to be a very efficient computational method for Monte Carlo simulations of linear polymers during the last decade. This is a coarse-grained model of polymer chains, in which an effective monomer consists of an elementary cube whose eight sites on a hypothetical cubic lattice are blocked for further occupation (see... 

Michel, J., Taylor, R.D., Essex, J.W. Efficient generalized born models for Monte Carlo simulations. J. Chem. Theory Comput. 2006, 2, 732-9. 

The polarizable point dipole model has also been used in Monte Carlo simulations with single particle moves.When using the iterative method, a whole new set of dipoles must be computed after each molecule is moved. These updates can be made more efficient by storing the distances between all the particles, since most of them are unchanged, but this requires a lot of memory. The many-body nature of polarization makes it more amenable to molecular dynamics techniques, in which all particles move at once, compared to Monte Carlo methods where typically only one particle moves at a time. For nonpolarizable, pairwise-additive models, MC methods can be efficient because only the interactions involving the moved particle need to be recalculated [while the other (N - 1) x (]V - 1) interactions are unchanged]. For polarizable models, all N x N interactions are, in principle, altered when one particle moves. Consequently, exact polarizable MC calculations can be... 

In the current paper, we discuss some of the new approaches and results that have been developed and obtained recently within the context of such molecular modeling research, and in particular with the mean field and Monte Carlo studies of a lattice model. The next section describes the Gaussian random field method (Woo et al, 2001), which provides a computationally efficient route to generate realistic representations of the disordered mesoporous glasses. Application of the mean field theory, and Monte Carlo simulations are described in Secs. 3 and 4, respectively. 

There are more complicated cases, like measurements with non-zero background, measurement times comparable with the activity lifetimes, variation of counting efficiency in time and so forth. Then the likelihood L(k ) cannot be evaluated analytically, but only using Monte Carlo simulations of a model of the data this will be demonstrated below. It is possible to describe data dependent on more parameters. 

In the present chapter we have reviewed a numerically efficient and accurate equation of library state for high pressure fluids and solids. Thermodynamic cycle theories allow us to apply this model profitably to the reactions of energetic materials. The equation of state is based on HMSA integral equation theory, with a correction based on extensive Monte Carlo simulations. We have also shown that our equation of state can be used to accurately model the properties of molecular fluids and detonation products. The accuracy of the equation of state of polar fluids is significantly enhanced by using a multi-species or cluster representation of the fluid. 

Monte Carlo simulations of classical spin systems such as the Ising model can be performed simply and very efficiently using local update algorithms such as the Metropolis or heat-bath algorithms. However, in the vicinity of a continuous phase transition, these algorithms display dramatic critical... 

Reversible energy transfer between monomeric and dimeric forms of rhoda-mine 6G in ethylene glycol has been observed" and the concentration dependence of the overall fluorescence quantum yield has been modelled by Monte-Carlo simulations. Triplet energy transfer in disordered polymers has been analyzed on the basis of Bassler s model in which the trap energies have a Gaussian distribution." Energy transfer has also been observed in mono-layers and for photoswitchable molecular triads." The structural requirements for efficient energy transfer from a carotenoid to chlorophyll have been... 

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