The combinatorial distance geometry method for the calculation of molecular conformation. I. A new approach to an old problem.

A new approach to the long-standing local minimum problem of molecular energy minimization is proposed. The approach relies upon a field of computer mathematics known as combinatorial optimization, together with methods of conformational analysis derived from distance geometry. The advantages over the usual numerical techniques of optimization are, first, that the algorithms derived are globally convergent, and second, that the mathematical problems involved are well-posed and suitable for study within the modern theory of computational complexity. In this paper we introduce the approach, and describe a computer program based on it.