MOLCAD — Computer Aided Visualization and Manipulation of Models in Molecular Science

Visualization techniques in the field of molecular science as realized in the modeling package MOLCAD are described. The MOLCAD package was developed in the group of the authors. It provides state of the art interactive techniques for display and manipulation of three dimensional molecular structures, and molecular properties. MOLCAD offers the standard features used in the field of molecular modeling and advanced tools for the visualization of related data. The visualization techniques are described, and some examples for the application are given.

[1]  T. A. Jones,et al.  A graphics model building and refinement system for macromolecules , 1978 .

[2]  R Langridge,et al.  Real-time color graphics in studies of molecular interactions. , 1981, Science.

[3]  Arturo E. Smith,et al.  π-SCF-Molecular Mechanics PIMM: Formulation, parameters, applications , 1991, J. Comput. Aided Mol. Des..

[4]  James J. P. Stewart,et al.  MOPAC: A semiempirical molecular orbital program , 1990, J. Comput. Aided Mol. Des..

[5]  Wolfgang Heiden,et al.  Fast generation of molecular surfaces from 3D data fields with an enhanced “marching cube” algorithm , 1993, J. Comput. Chem..

[6]  M. L. Connolly Solvent-accessible surfaces of proteins and nucleic acids. , 1983, Science.

[7]  C. Levinthal Molecular model-building by computer. , 1966, Scientific American.

[8]  Wolfgang Heiden,et al.  Triangulation algorithms for the representation of molecular surface properties , 1990, J. Comput. Aided Mol. Des..

[9]  W. Lorensen,et al.  Two algorithms for the three-dimensional reconstruction of tomograms. , 1988, Medical physics.

[10]  William E. Lorensen,et al.  Marching cubes: A high resolution 3D surface construction algorithm , 1987, SIGGRAPH.

[11]  Jacques Weber,et al.  Structural investigations and modeling of cavities in clathrates , 1991, J. Comput. Aided Mol. Des..

[12]  R. Zauhar,et al.  The rigorous computation of the molecular electric potential , 1988 .

[13]  Joachim Sauer,et al.  Zeolite computer graphics , 1992 .

[14]  P. Goodford A computational procedure for determining energetically favorable binding sites on biologically important macromolecules. , 1985, Journal of medicinal chemistry.