Conformational-searching procedure

Figure 3.30 Conformational search procedures. (Adapted with permission from Figure 4.2 of Comba, P. Hambley, T. W. Molecular Modeling of Inorganic Compounds. VCH Publishers, New York, 1995. Copyright 1995, VCH, Verlagsgesellschaft mbH, Weinheim, Federal Republic of Germany.)...

On the other hand, given the accessibility of the open channels, it is difficult to believe that the speciation of C02(m) in the solid does not end up being heterogeneous, with both types of defects being represented, and possibly more, given that some configurations would probably be missed in the ab initio molecular dynamics conformer searching procedure. Furthermore, the... 

The last step of an ab initio calculation, if computationally tractable is a conformational search procedure, similar to the molecular mechanics case. Consequently a full derivation of structural features by quantum chemical methods cannot be exclusively... 

The development of such a specific force field is a tedious task, and thousands of individual computations in conformer search procedures must be performed, as has been the case in the above-mentioned study. To date, the strategy of using quantum chemical data for the parameterization of a force field is the most feasible route. Previously, such an investigation, without the use of a specialized force field, would have been impossible due to the excessive amount of time needed for the large number of quantum-chemical calculations. 

Taylor, J.-S., Garett, D.S., and Wang, M.J., Models for the solution structure of the (6 ) photoproduct of thymidylyl-(3 — 5 )-thymidine derived via a distance- and angle-constrained conformation search procedure, Biopolymers, 27,1571,1988. 

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