Reaction path studies

Elber, 1996] Elber, R. Reaction path studies of biological molecules. In Recent developments in theoretical studies of proteins (Advanced series in physical chemistry, Vol. 7). R. Elber, editor. World Scientific, Singapore, 1996. 

R Czermmski, R Elber. Reaction path study of conformational transitions m flexible systems Application to peptides. I Chem Phys 92 5580-5601, 1990. 

The reaction of methyl vinyl ketone with furan catalyzed by BF3 was studied by Babiano et al. [22]. The transition states predicted were also relatively concerted and highly asynchronous for all the reaction paths studied. 

The calculations made and the conclusions drawn concerning DADNE are based on DFT methodology. While there are errors to be expected in applying DFT calculations to the various steps in the reaction path studied,... 

Bauld, N. L. An ab initio theoretical reaction path study of the cation radical Diels-Alder reaction. J. Am. Chem. Soc. 1992,114, 5800-5804. 

Although the static reaction-path studies just described provide an approximate value for the energy barrier, they cannot give information concern-... 

Nowak VV, R Czerminski and R Elber 1991. Reaction Path Study of Ligand Diffusion in Proteins Application of the Self Penalty Walk (SPW) Method to Calculate Reaction Coordinates for the Motion of CO through Leghemoglobin Journal of the American Chemical Society 113 5627-5737. 

In the context of reaction path studies. Billing has employed classical trajectories directly to simulate the dynamics of an approximation to the reaction path Hamiltonian (including rotational motion) [89,93]. Classi-... 

The algorithm produces an interpolation between the steepest descent path (SDP) and a true classical trajectory. Hence, even trajectories with low-resolution can be useful in reaction path studies. 

Czerminski, R. and R. Elber, Reaction path study of conformational transitions in flexible systems—Applications to peptides. Journal of Chemical Physics, 1990, 92(9) 5580-5601. 

C. Choi and R. Elber, J. Chem. Phys., 94, 751 (1991). Reaction Path Study of Flelix Forma-... 

In this chapter some implications of a family of new symmetry theorems will be described, with particular emphasis on transition structure problems. The results have both theoretical and computational consequences for conformational analysis, shape analysis, and reaction path studies in organic chemistry. We shall use the concepts, terminology and notations reviewed in earlier works [1-3]. The reader may find... 

II. Mechanism involving triplet states. Chem Phys Lett 272 319-327 Cybulski SM, Chalasinski G, Moszynski R (1990) On decomposition of 2nd-order Moller-Plesset supermolecular interaction energy and basis set effects. J Chem Phys 92 4357-4363 Czerminski R, Elber R (1990) Reaction-path study of conformational transitions in flexible systems— application to peptides. J Chem Phys 92 5580-5601... 

Nowak, W., Czerminski, R., 8c Elber, R. (1991). Reaction path study of ligand diffusion in proteins Application of the self penalty walk (SPW) method to calculate reaction coordinates for the motion of CO through leghemoglobin. Journal of the American Chemical Society, 113, 5627. 

There have been a number of QM/MM studies of enzyme reactions by other workers. They all follow basically the same pattern outlined in the original paper by Warshel and Levitt, but they have used the QM(a/> w/r/oj/MM or QM(semiempirical)/MM types of hybrid potentials described in Refs. 6 and 10. It should be noted that, up to the present, calculations with these types of hybrid potentials on enzymes have been limited to minimization or reaction path studies. In contrast to the case with the EVB models, no free energy calculations have been performed due to their expense. 

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