Global optimization using bad derivatives: Derivative-free method for molecular energy minimization

Journal of Computational Chemistry

Volumn 19, Issue 13, 1998, Pages 1445-1455

  Andricioaei, Ioan ^a   Straub, John E ^a  

^a Boston University   (United States)

Author keywords

Conformational optimization; Energy minimization; Peptides; Simulated annealing

Indexed keywords

EID: 0000726792     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(199810)19:13<1445::AID-JCC2>3.0.CO;2-Q     Document Type: Article

References (31)

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3. S. Redner (personal communication): incidentally, a similar approximation gives the correct long-time survival probability of the random walk in first passage time problems.
4. Scheraga has argued that, for a Gaussian smoothing transformation, the catchment region with the greatest area will be the last surviving minimum of the transformed function. This is true in one dimension when the local minima of the objective function are well separated. In that case, the magnitude of the integral over each well is most negative for the well of greatest volume. For the Gaussian kernel the separation between minima that is required for this argument to hold will be greater than for the case of the "top-hat" smoothing function. It follows that the argument that the last surviving minimum in the smoothing transformation will be the minimum of greatest volume is stronger for the case of the method of bad derivatives.
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