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On the investigation of the low-energy conformational space of molecules
Authors:C Tosi  R Fusco  L Caccianotti  V Parisi
Institution:(1) Istituto Guido Donegani, Via G. Fauser 4, I-28100 Novara, Italy;(2) Dipartimento di Fisica, II Universita di Roma, Via O. Raimondo, I-00173 Rome, Italy
Abstract:A new perspective on traditional energy minimization problems is provided by a connection between statistical thermodynamics and combinatorial optimization (finding the minimum of a function depending on many variables). The joint use of a new method for uncovering the global minimum of intramolecular potential energy functions, based on following the asymptotic behavior of a system of stochastic differential equations, and an iterative-improvement technique, whereby a search for relative minima is made by carrying out local quasi-Newton minimizations starting from many distinct points of the energy hypersurface, proved most effective for investigating the low-energy conformational space of molecules.
Keywords:
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