Molecular modeling technique

The modeling of inorganic compounds in general is gaining more and more interest [25-28]. The authors of MOMEC addressed this in a monograph describing how molecular modeling techniques can be applied to metal complexes and how the results can be interpreted [29]. The current force field parameter set is available on the author s web site. 

Molecular modeling techniques, augmented by careful measurements of the stmcture of the interfacial regions, hold promise for elucidating details of these three aspects of interfacial control of matrix polymerization. 

Molecular mechanics is the simplest and the most commonly used molecular modelling technique. It focuses on the low energy structures of molecules which correspond to energy minima in the classical force field used to represent the molecule [44]. A typical molecular mechanics study consists of the following steps [45] ... 

Chan, J. Huang, Z. Merrifield, M. E. Salgado, M. T. Stillman, M. J. Studies of metal binding reactions in metallothioneins by spectroscopic, molecular biology, and molecular modeling techniques. Coord. Chem. Rev. 2002,... 

Robert J. Woods, The Application of Molecular Modeling Techniques to the Determination of Oligosaccharide Solution Conformations. 

Molecular modeling techniques are a powerful tool to obtain a very detailed insight in the three-dimensional structure of dendrimer molecules at the atomic level. They have been applied to calculate sizes of the polypropylene imine) dendrimers and radial density profiles in order to estimate the free volume inside the dendrimers, as well as to make predictions about de Gennes dense-packed generations. The molecular modeling work by Coussens and co-workers [20] was focused on the generations 1-5 of the DAB-dendr-(CN)n and DAB-dendr-(NH2)n (n = 4, 8, 16,32, 64). 

For quantitative structure-activity relationship (QSAR) studies a three-dimensional model of a DNA-quinoIone complex was built using molecular modeling techniques. It was based on the intercalation of quinolone into the double helix of DNA. It was concluded that the intercalation model is consistent with most available data on the structure of the quinolone complex. This predicted... 

A general overview of the molecular modeling techniques applied to chiral hosts can be found in papers by Lipkowitz (77,78). Some special aspects of molecular modeling techniques related to chiral CE and earlier studies on the subject are summarized in Refs. 3, 17, 79, and 80. 

A relatively recent development in QSAR research is molecular reference (MOLREF). This molecular modelling technique is a method that compares the structures of any number of test molecules with a reference molecule, in a quantitative structure-activity relationship study (27). Partial least squares regression analysis was used in molecular reference to analyse the relation between X- and Y-matrices. In this paper, forty-two disubstituted benzene compounds were tested for toxicity to Daphnia... 

Molecular modeling techniques, although aesthetically pleasing, are far from reliable owing to the large number of associated variables. 

In this paper, we make use of molecular modelling techniques, particularly the AMI semiempirical molecular orbital method, to study the intermolecular interactions that are important for determining the manner in which crystal formation takes place. We are particularly inter ested in compounds that can potentially exhibit nonlinear optical properties. The calculational techniques are directed towards providing insight into the manner in which the desired nonlinear optical properties can be op timized in the macromolecular crystal state.(1)... 

Molecular surface area is one of the other descriptors, which can be derived using molecular modeling techniques forthe estimation of solubility. Theoretically, the dissolution process can be carried out in... 

Comparative molecular Leld analysis (CoMFA) is another promising approach developed in recent years for QSAR study. CoMFA is a molecular modeling technique forthe determination of molecular stericand electrostatic force Lelds (Tripos, 1992). It has been successfully used in deriving molecular descriptors for prediction of the bioactivity of steroids (Cramer etal., 1988), molecular Lux through a polymer membrane (Liu and Matheson, 1994), and metabolism and cytochrome p450 enzyme activities (Long and V felker, 2003). 

For a molecular modeling technique to be useful and to achieve widespread application it must readily and reliably reproduce molecular properties that closely re-... 

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