William Kile Glunt

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A fundamental problem in molecular biology is the determination of the conformation of macromolecules from NMR data. Several successful distance geometry programs have been developed for this purpose, for example DISGEO. A particularly difficult facet of these programs is the embedding problem, that is the problem of determining those conformations whose(More)
The spectral gradient method is a nonmonotone gradient method for large-scale unconstrained minimization. We strengthen the algorithm by modifications which globalize the method and present strategies to apply preconditioning techniques. The modified algorithm replaces a condition of uniform positive definitness of the preconditioning matrices, with mild(More)
APA is a computer program, written in C, designed to determine the three-dimensional structure of proteins using distance geometry. We present the sampling and convergence properties of APA, as tested on bovine pancreatic trypsin inhibitor (BPTI). The results con®rm the program's earlier success with poly-L-alanine, albeit with some complications. The(More)
Let T be an arbitrary n × n matrix with real entries. We consider the set of all matrices with a given complex number as an eigenvalue, as well as being given the corresponding left and right eigenvectors. We find the closest matrix A, in Frobenius norm, in this set to the matrix T . The normal cone to a matrix in this set is also obtained. We then(More)
Let T be an arbitrary n × n matrix with real entries. We explicitly find the closest (in Frobenius norm) matrix A to T , where A is n × n with real entries, subject to the condition that A is “generalized doubly stochastic” (i.e. Ae = e and eA = e , where e = (1, 1, ..., 1) , although A is not necessarily nonnegative) and A has the same first moment as T(More)
The alternating projections algorithm (APA) is a program that is based on alternating projections and is designed to determine the three dimensional structure of proteins using distance geometry. The sampling and convergence properties of APA, as tested on bovine pancreatic trypsin inhibitor (BPTI) were previously reported in this journal. The results(More)
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