Interactive modeling of enzyme-inhibitor complexes at Merck macromolecular modeling graphics facility

GRIN: Interactive Graphics for Modeling Solids

This paper describes an experimental system for the original generation and subsequent modification of volume models of complex physical objects, using interactive computer graphics. The models are built up from primitive volumes, e.g., cuboids, cylinders, swept sutfaces, etc., entered by a mechanical engineer interacting with a two dimensional projection of the model on a graphic display scree...

THE DESIGN, MODELING AND EVALUATION OF POTENTIAL HIV PROTEASE INHIBITORS USING BLITZ, AN INTERACTIVE COMPUTER GRAPHICS WORKING TOOL

Several nonpeptide small molecules were designed as potential inhibitors of HIV protease and their structures were constructed by computer-aided molecular modeling and docked iwo the active site of HIV protease. Models of the complexes of inhibitors and the HIV protease were refined using nonbonded and H-bonding terms. The refined energy of selected complexes showed that the designed inhib...

Modeling enzyme function at surfaces

The high chemical reactivity of unsaturated metal sites is a key factor for the development of novel devices with applications in sensor engineering and catalysis. Open metal sites in nanostructured coordination compounds are also central in the research for sustainable energy concepts, e.g., the efficient and sustainable production and conversion of chemical fuels. Coordinatively unsaturated m...

Intuitive Modeling and Animation for Interactive Graphics & Narrative Environments

NETPAD: An interactive graphics system for network modeling and optimization

The practical and theoretical importance of network models and algorithms is clearly documented in the literature. This has resulted in several recent efforts to develop systems for network modeling, algorithms and./or visualization. The main goal of this paper is to describe NETPAD, an interactive graphics system for network modeling and optimization. There were several factors motivating us w...