Biomedical subjects

Oliver Kreylos

Publications and source records attributed to Oliver Kreylos.

2 recordsLinked to original sources

PubMed2004

ProteinShop: a tool for interactive protein manipulation and steering.

We describe ProteinShop, a new visualization tool that streamlines and simplifies the process of determining optimal protein folds. ProteinShop may be used at different stages of a protein structure prediction process. First, it can create protein configurations containing secondary structures specified by the user. Second, it can interactively manipulate protein fragments to achieve desired folds by adjusting the dihedral angles of selected coil regions using an Inverse Kinematics method. Last, it serves as a visual framework to monitor and steer a protein structure prediction process that may be running on a remote machine. ProteinShop was used to create initial configurations for a protein structure prediction method developed by a team that competed in CASP5. ProteinShop's use accelerated the process of generating initial configurations, reducing the time required from days to hours. This paper describes the structure of ProteinShop and discusses its main features.

Computational Biology↗

PubMedDate not supplied

Discrete Sibson interpolation.

Natural-neighbor interpolation methods, such as Sibson's method, are well-known schemes for multivariate data fitting and reconstruction. Despite its many desirable properties, Sibson's method is computationally expensive and difficult to implement, especially when applied to higher-dimensional data. The main reason for both problems is the method's implementation based on a Voronoi diagram of all data points. We describe a discrete approach to evaluating Sibson's interpolant on a regular grid, based solely on finding nearest neighbors and rendering and blending d-dimensional spheres. Our approach does not require us to construct an explicit Voronoi diagram, is easily implemented using commodity three-dimensional graphics hardware, leads to a significant speed increase compared to traditional approaches, and generalizes easily to higher dimensions. For large scattered data sets, we achieve two-dimensional (2D) interpolation at interactive rates and 3D interpolation (3D) with computation times of a few seconds.

Algorithms↗