Robert M. Whitnell

  • Citations Per Year
Learn More
Conformational Memories (CM) is a simulated annealing/Monte Carlo method that explores peptide and protein dihedral conformational space completely and efficiently, independent of the original conformation. Here we extend the CM method to include the variation of a randomly chosen bond angle, in addition to the standard variation of two or three randomly(More)
We have performed molecular dynamics calculations on a model CI+ CH,CI sN2 reaction in water in order to elucidate how the reactants obtain sufficient energy from the solvent to climb the potential energy barrier to reaction. This system, consisting of ionic and dipolar reagents in a polar solvent, is representative of a large class of chemical reactions(More)
Quantum control theory has the potential for great success in the ability to control the dynamics of gas phase molecules. Beyond 3 or 4 atoms, however, we are at present unable to compute the quantum dynamics needed to solve the control equations. An alternative applicable to larger systems, including polyatomics, clusters, surfaces, and condensed phases,(More)
We present a novel algorithm for the efficient generation of high-quality space-filling molecular graphics that is particularly appropriate for the creation of the large number of images needed in the animation of molecular dynamics. Each atom of the molecule is represented by a sphere of an appropriate radius, and the image of the sphere is constructed(More)
  • 1