Finding transition states using contangency curves

Journal of Chemical Physics

Volumn 106, Issue 24, 1997, Pages 10099-10104

  Ulitsky, Alex ^a   Shalloway, David ^a  

^a Department of Obstetrics Gynecology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000809763     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474043     Document Type: Article

References (34)

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27. Both these numbers are ∼15% higher than those calculated using MM2 (Ref. 24) and CHARMM (Ref. 2) potentials with explicit hydrogen atoms.
28. The Monte Carlo sampling was modified to accommodate the degeneracies associated with the rigid-body translational and rotational invariance. The translational degeneracy was eliminated simply by translating the center-of-mass of each sampled conformation back to the origin. The rotational degeneracy was eliminated by rotating each sampled conformation to minimize its mean-square deviation from the reference isomer conformation using the procedure of Ref. 34. The formal justification for this procedure will be described in a subsequent publication.
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30. -5.
31. i.
32. BT=0, i.e., when script C sign was determined just using the Hessian. This is probably so only because this problem is relatively simple - we expect that script C sign derived from the Hessian will be much less useful in macromolecular problems. A stable bi-Gaussian approximation was not obtained at temperatures much above ≈2.5 kcal/mol. At higher temperatures the iterative self-consistent quasi-harmonic fitting method (Ref. 29) would not converge to model each metastable state separately - the separate solutions became unstable and only a single Gaussian modeling the combination of both states was stable.
33. X).
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