Bruce S. Duncan

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One of the challenges in biocomputing is to enable the efficient use of a wide variety of fast-evolving computational methods to simulate, analyze, and understand the complex properties and interactions of molecular systems. Our laboratory investigates several areas including molecular visualization, protein-ligand docking, protein-protein docking,(More)
PROTEAN is an evolving knowledge-based system that is intended to identify the three-dimensional conformations of proteins in solution. Using a variety of empirically derived constraints, PROTEAN must identify legal positions for each of a protein’s constituent structures (e.g., atoms, amino acids, helices) in threedimensional space. In fact, because(More)
Crystallization of the 1:1 molecular complex between the beta-lactamase TEM-1 and the beta-lactamase inhibitory protein BLIP has provided an opportunity to put a stringent test on current protein-docking algorithms. Prior to the successful determination of the structure of the complex, nine laboratory groups were given the refined atomic coordinates of each(More)
The description of molecular shape is important in the analysis of protein-protein and protein-ligand interactions. We describe volumetric and surface-based techniques for computing shape properties of molecular surfaces. The surface is defined as an isocontour of an approximate electron density function. Each technique can compute several scalar and vector(More)
We present a method for the approximation and real-time visualization of large-scale motion of protein surfaces. A molecular surface is represented by an expansion of spherical harmonic functions, and the motion of protein atoms around their equilibrium positions is computed by normal mode analysis. The motion of the surface is approximated by projecting(More)
Texture mapping is an increasingly popular technique in molecular modeling. It is particularly effective in representing high-resolution surface detail using a low-resolution polygonal model. We describe how texture mapping can be used with parametric molecular surfaces represented as expansions of spherical harmonic functions. We define analytically the(More)
A method is described for determining the family of protein structures compatible with solution data obtained primarily from nuclear magnetic resonance (NMR) spectroscopy. Starting with all possible conformations, the method systematically excludes conformations until the remaining structures are only those compatible with the data. The apparent(More)
Knowledge Systems Laboratory Computer Science Department Stanford University Stanford, CA 94305 Nuclear Overhauser Enhancement Spectroscopy (NOESY) is a powerful NMR technique for obtaining structural information on proteins in solution. 2DFT NOESY experiments readily provide information on dipole coupled protons, an indication of close spatial proximity.(More)