Pitfalls in the use of the torsion angle driving method for the calculation of conformational interconversions

作者: Ulrich Burkert , Norman L. Allinger

DOI: 10.1002/JCC.540030108

关键词:

摘要: Several deficiencies and potential sources of error in the torsion angle driving method, approach employed most frequently for simulation conformational interconversions, have been studied. A general explanation observed effects is given terms energy surface brought about by “side valleys.” examples molecular mechanics calculations among them cyclohexane ring inversion, illustrate problems.

参考文章(18)
N.L. Allinger, Calculation of Molecular Structure and Energy by Force-Field Methods Advances in Physical Organic Chemistry. ,vol. 13, pp. 1- 82 ,(1976) , 10.1016/S0065-3160(08)60212-9
Klaus Müller, Reaction Paths on Multidimensional Energy Hypersurfaces Angewandte Chemie. ,vol. 19, pp. 1- 13 ,(1980) , 10.1002/ANIE.198000013
E. Jean Jacob, H. Bradford Thompson, L. S. Bartell, Influence of Nonbonded Interactions on Molecular Geometry and Energy: Calculations for Hydrocarbons Based on Urey—Bradley Field Journal of Chemical Physics. ,vol. 47, pp. 3736- 3753 ,(1967) , 10.1063/1.1701529
DeLos F. DeTar, Molmec, a general approach to molecular mechanics computations Computational Biology and Chemistry. ,vol. 1, pp. 141- 144 ,(1977) , 10.1016/0097-8485(77)85002-X
Edward M. Engler, Joseph D. Andose, Paul V. R. Schleyer, Critical evaluation of molecular mechanics Journal of the American Chemical Society. ,vol. 95, pp. 8005- 8025 ,(1973) , 10.1021/JA00805A012
Thomas A. Halgren, William N. Lipscomb, The synchronous-transit method for determining reaction pathways and locating molecular transition states Chemical Physics Letters. ,vol. 49, pp. 225- 232 ,(1977) , 10.1016/0009-2614(77)80574-5
Herbert L. Strauss, Herbert M. Pickett, Conformational structure, energy, and inversion rates of cyclohexane and some related oxanes Journal of the American Chemical Society. ,vol. 92, pp. 7281- 7290 ,(1970) , 10.1021/JA00728A009
Kenneth B. Wiberg, Richard H. Boyd, Application of strain energy minimization to the dynamics of conformational changes Journal of the American Chemical Society. ,vol. 94, pp. 8426- 8430 ,(1972) , 10.1021/JA00779A023