In computational approach

Molecules of the simpUcity of ethane or the complexity of proteins and DNA adopt different conformations. In the case of ethane this gives rise to the notion of a staggered and eclipsed bond, whereas proteins form an array of complex structural elements and DNA - the famous double hehx. The understanding of the conformational properties of small molecules is an important factor in computational approaches contributing to drug discovery. 

The understanding of the catalytic function of enzymes is a prime objective in biomolecular science. In the last decade, significant developments in computational approaches have made quantum chemistry a powerful tool for the study of enzymatic mechanisms. In all applications of quantum chemistry to proteins, a key concept is the active site, i.e. a local region where the chemical reactivity takes place. The concept of the active site makes it possible to scale down large enzymatic systems to models small enough to be handled by accurate quantum chemistry methods. 

J. Tomasi, B. Menucci, R. Cammi, and M. Cossi, Quantum mechanical models for reactions in solutions, in Computational Approaches to Biochemical Reactivity, G. N ray-Szab6 and A. Warshel, eds., Kluwer, Dordrecht (1997) pp. 1-102. 

It is likely that many of the most exciting advances in ROA over the next few years will be in computational approaches. In particular, the implementation of basis functions and computational procedures for modelling ROA spectra in both the GAUSSIAN and DALTON suites has recently provided several new insights into ROA spectra-structure relationships [67-71]. However, we will not review such computational modelling work here but summarize the application of chemometric tools for analysing measured ROA spectra. 

Few companies are as dependent upon research as those in the pharmaceutical industry. The development of a new drug is enormously costly, so companies invest heavily in computational approaches to drug design, with the aim of reducing the number of chemicals that need to be screened for therapeutic activity, and thereby shortening the time to market for new drugs. Typically, pharmaceutical companies use structure-based design to address computational questions such as... 

H. Kubinyi, in Computational Approaches to Structure Based Drug Design, ed. R. M. Stroud, Royal Society of Chemistry, London, 2007, 24-45. 

The Monte Carlo method is pervasive in computational approaches to many-dimensional problems in chemical physics, but there have been few if any attempts to bring all the dominant themes together in a single volume. This volume attempts to do just that—at a state-of-art level focusing on the main application areas. More detailed general introductions to the Monte Carlo method can be found in the excellent textbooks by Hammersley and Handscomb (1964) and Kalos and Whitlock (1986). 

G. Wipff and L. Troxler, in Computational Approaches in Supramolecular Chemistry,... 

R. Ungaro, A. Arduini, A. Casnati, et al., Complexation of ions and neutral molecules by functionalized calixarenes, in Computational Approaches in Supramolecular Chemistry, ed. G. Wipff, Kluwer Academic Publishers, Dordrecht, 1994, pp. 277-300. 

Ungaro, R. Arduini, A. Casnati, A. Ori, 0. Pochini, A. Ugozzoli, F. (1994) Complexation of Ions and Neutral Molecules by Functionalized Calixarenes in Computational Approaches in... 

G. Wipff L. Troxler, "MD Simulations on Synthetic lonophores and on their Cation Complexes Comparison of Aqueous / non-Aqueous Solvents." in Computational Approaches in Supramolecular Chemistry 1994, G. Wipff Ed. Kluwer, Dordrecht pp 319-348. 

See ref 15b and de Mendoza, J. andGago, F. (1994) Molecular recognition of dinucleotides and amino-acids by artifical receptors containing a bicyclic guanidinium unit, in Computational approaches in supramolecular chemistry, G. Wipff (ed.), Kluwer Academic Publishers, pp. 79-99. 

There is no simple method or computer code for treating coupled vibrational modes in polyatomics. One of the problems is the separation of translation and rotation from the general nuclear motion. This route was always taken in the conventional method (Eckard-Wilson-Watson formalism) in the precomputer era. It is conceivable that in computational approaches variational calculations are more efficient than the earlier Taylor expansion and perturbation approaches, which try to formulate the problem as far as possible in analytical terms an excellent survey is given by Sutcliffe. ... 

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