MC application

Khlebtsov NG, Sirota AI, Fomina VI, Vypov MC. Application of an electro-optical method to investigation of polymer containing disperse systems. Colloid J 1990 52 178-182. 

It is difficult to ensure reproducibility if the number of processors changes between one run and the next. This problem cannot be solved by the PPRNG in itself. In order to write a parallel MC application that gives identical results with a variable number of processors, it is necessary to write in terms of virtual processors, each virtual processor having its own PRNG. Each physical processor would handle several virtual processors. It is unlikely that many programmers would go to this much trouble just to ensure that their code has this degree of portability unless it can be done automatically. 

The biased-sampling approach may be considerably generalized, to allow the construction of MC moves step-by-step, with each step depending on the success or failure of the last. Such a procedure is biased, but it is then possible to correct for the bias (by considering the possible reverse moves). The technique has dramatically speeded up polymer simulations, and is capable of wider application. 

Drukker, K., Hammes-Schiffer, S. An analytical derivation of MC-SCF vibrational wave functions for the quantum dynamical simulation of multiple proton transfer reactions Initial application to protonated water chains. J. Chem. Phys. 107 (1997) 363-374. 

Other methods which are applied to conformational analysis and to generating multiple conformations and which can be regarded as random or stochastic techniques, since they explore the conformational space in a non-deterministic fashion, arc genetic algorithms (GA) [137, 1381 simulation methods, such as molecular dynamics (MD) and Monte Carlo (MC) simulations 1139], as well as simulated annealing [140], All of those approaches and their application to generate ensembles of conformations arc discussed in Chapter II, Section 7.2 in the Handbook. 

Monte Carlo search methods are stochastic techniques based on the use of random numbers and probability statistics to sample conformational space. The name Monte Carlo was originally coined by Metropolis and Ulam [4] during the Manhattan Project of World War II because of the similarity of this simulation technique to games of chance. Today a variety of Monte Carlo (MC) simulation methods are routinely used in diverse fields such as atmospheric studies, nuclear physics, traffic flow, and, of course, biochemistry and biophysics. In this section we focus on the application of the Monte Carlo method for... 

As stated above, MC simulations are popular in many diverse fields. Their popularity is due mainly to their ease of use and their good convergence properties. Nonetheless, straightforward and application of MC methods to biomolecules is often problematic due... 

A successful application of GA to conformation sampling is, for example, as a part of flexible docking [12-14], It should be noted, however, that none of the three sampling methods discussed above, MD, MC, and GA, was shown to outperform the other two in any general way. In fact, a comparison of the three methods in the context of flexible docking showed similar efficiency for all three [12], although specific advantages are likely to exist for particular apphcations. 

More traditional applications of internal coordinates, notably normal mode analysis and MC calculations, are considered elsewhere in this book. In the recent literature there are excellent discussions of specific applications of internal coordinates, notably in studies of protein folding [4] and energy minimization of nucleic acids [5]. 

At present, conformational searches provide for the most important application of computer molecular modeling in biology. In contrast, in statistical physics, from which MC and MD methods were originally borrowed, they are primarily used for studying... 

A small percentage of the population may be sensitive to a number of chemicals in indoor air, each of which may occur at very low concentrations. The existence of this condition, which is known as multiple chemical sensitivity (MCS), is a matter of considerable controversy. MCS is not currently recognized by the major medical organizations. Medical opinion is divided, and further research is needed. The applicability of access for the disabled and worker s compensation regulations to... 

The world of science is a deliciously excruciating blend of the general and the specific. There are general laws and rules of broad application (E=mc, opposite charges attract), but the precise way in which these laws combine in any particular instance always depends on the specifics of the situation. 

Schmidt, Physics of High Temperature Plasmas an Introduction , Academic Press, NY (1966) 15) R.F. Baddour R.S. Timmins, Eds, The Application of Plasmas to Chemical Processing , MIT Press, Cambridge (1967) 16) F.K. Mc-... 

Pradhan S, Farach-Carson MC (2010) Mining the extracellular matrix for tissue engineering applications. Regen Med 5 961-970... 

Raptis K, Mayer K, Hendrickx F, De Bievre P (1998) Preparation and certification of new thorium isotopic reference materials. Fresenius J Anal Chem 361 400-403 Rehkamper M, Halliday AN (1999) The precise measurement of T1 isotopic compositions by MC-ICP-MS Application to the analysis of geological materials and meteorites. Geochim Cosmochim Acta 63 935-944... 

With the exception of GC-MIP-AES there are no commercial instruments available for speciation analysis of organometallic species. Recently, a prototype automated speciation analyser (ASA) for practical applications was described [544,545], which consists of a P T system (or focused microwave-assisted extraction), multicapillary GC (MC-GC), MIP and plasma emission detection (PED). MCGC-MIP-PED provides short analysis times ([Pg.676]

Han Y, Bontems SL, Hegyes P, Munson MC, Minor CA, Kates SA, Albericio F, Barany G. Preparation and applications of xanthenylamide (XAL) handles for solid-phase synthesis of C-terminal peptide amides under particularly mild conditions. J Org Chem 1996 61 6326. 

Applications of the fluctuating charge model have relied on iterative methods to determine the converged charges [52, 159, 164, 196] and for very large-scale systems, multilevel methods have also been developed [197, 198], MC methods have also been used with fluctuating-charge models [116, 194],... 

Daniel MC, Astruc D (2004) Gold nanoparticles assembly, supramolecular chemistry, quantum-size-related properties, and applications toward biology, catalysis, and nanotechnology. Chem Rev 104 293-346... 

---