A deterministic global optimization approach for molecular structure determination
- Princeton Univ., NJ (United States)
A global optimization algorithm is proposed for locating the global minimum potential energy conformations of molecules. The minimization of the total potential energy is formulated on an independent set of internal coordinates involving only torsion (dihedral) angles. Analytical expressions for the Euclidean distances between non-bonded atoms, which are required for evaluating the individual pairwise potential terms, are obtained as functions of bond lengths, covalent bond angles, and torsion angles. A novel procedure for deriving convex lower bounding functions for the total potential energy function is also introduced. These underestimating functions satisfy a number of important for guaranteeing convergence theoretical properties. A global optimization algorithm is then proposed based on an efficient partitioning strategy which is guaranteed to attain {epsilon}-convergence to the global minimum potential energy conformation through the solution of a series of nonlinear convex optimization problems. Moreover, lower and upper bounds on the total finite number of required iterations are also provided. Finally, this global optimization approach is illustrated with a number of conformational examples.
- OSTI ID:
- 36014
- Report Number(s):
- CONF-9408161--
- Country of Publication:
- United States
- Language:
- English
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