On the investigation of the low-energy conformational space of molecules

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.