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VESICA: computer graphics modeling of lipid vesicles.

A vesicle simulation and computer analysis program, VESICA, is described which employs spherical projections of triangularly tessellated icosahedra to produce molecular graphics models of the three-dimensional structures of lipid vesicles. The program is used to analyze the molecular architecture of small unilamellar vesicles of dipalmitoyl-phosphatidylcholine and is demonstrated as a worthwhile investigative tool for determining the factors that govern the minimum vesicle size.

1,2-Dipalmitoylphosphatidylcholine

An on-line computer graphics terminal for radiotherapy treatment planning.

A programmed graphics terminal has been connected on-line to a large time-shared computer for calculating dose distributions in radiotherapy treatment planning and provides a viable alternative to dedicated systems and batch working. The terminal equipment is based on a mini-computer and includes a function-key devise for outline input, a large-screen refresh oscilloscope for viewing results and an X-Y plotter for hard-copy. Radiotherapy dose computation programs in standard Fortran are stored and run on a large remote computer with graphical interaction at the terminal. External beam programs can calculate dose distributions for most commonly used treatment situations and can compute in off-axis planes. Data input is fully interactive and easy to understnad. Dose distributions are displayed as isodose contours. Advantages of the system include accuracy, speed, ease of use and maintenance, and transferability of the programs between different host computers.

Data Display

Use of computer graphic images in teaching dermatology.

A microcomputer-based system for copying, storing, retrieving, and displaying color still images was assembled from commercially available components. The system was tested against 35-mm color photographic transparencies by measuring the performance of 91 medical students in a task of identifying the primary morphology of eight skin lesion images from the displayed images. There was no significant difference in the students' performance between the two display media.

Computer Graphics

An interactive computer graphics system for the design of molded and orthopedic shoe lasts.

The Department of Computer Science at North Carolina State University, with support from the Department of Veterans Affairs and National Aeronautics and Space Administration (NASA) Langley Research Center, has developed an interactive graphics program for the development of shoe lasts from digitized images of feet or digitized images of commercial shoe lasts. The program runs on a Sun 3/260 computer with a TAAC-1 graphics accelerator. The program contains operations for region addition and deletion, techniques for narrowing the ankle area, methods for toe extension, operations to allow for shoe inserts, etc. Once the operations by the user are complete, the program will resample the resulting last in a 512 x 512 array. The user is then allowed to select an error tolerance which will guide a data reduction program to represent the last as Coons patches. These patches are then transmitted to a milling machine which will cut the last.

Computer Graphics

POCKET: a computer graphics method for identifying and displaying protein cavities and their surrounding amino acids.

A new interactive graphics program is described that provides a quick and simple procedure for identifying, displaying, and manipulating the indentations, cavities, or holes in a known protein structure. These regions are defined as, e.g., the xo, yo, zo values at which a test sphere of radius r can be placed without touching the centers of any protein atoms, subject to the condition that there is some x < xo and some x > xo where the sphere does touch the protein atoms. The surfaces of these pockets are modeled using a modification of the marching cubes algorithm. This modification provides identification of each closed surface so that by "clicking" on any line of the surface, the entire surface can be selected. The surface can be displayed either as a line grid or as a solid surface. After the desired "pocket" has been selected, the amino acid residues and atoms that surround this pocket can be selected and displayed. The protein database that is input can have more than one protein "segment," allowing identification of the pockets at the interface between proteins. The use of the program is illustrated with several specific examples. The program is written in C and requires Silicon Graphics graphics routines.

Algorithms

Mapping the xanthine C8-region of the adenosine A1 receptor with computer graphics.

Substitution at the 8-position of 1,3-dipropylxanthines can lead to very potent and selective adenosine A1 antagonists. The xanthine C8-region was investigated in this study, using CAMM (computer-assisted molecular modeling). This region can be divided into two subregions with a considerable overlap in volume: a phenyl region which binds the flat substituents and a cycloalkyl region which binds the other substituents. The 8-phenyl-substituted derivatives bind with an N9-C8-Cl'-C2' dihedral angle of 220 degrees; this dihedral angle is 330 degrees for the 8-cycloalkyl-substituted derivatives. The lower affinity of C8-substituted 7-methyl-1,3-dipropylxanthines can be explained quantitatively with steric hindrance, which C8-substituents experience from the 7-methyl group in these conformations. The substitution pattern determines the affinity for 8-phenyl-substituted compounds for which the energy cost to reach the dihedral angle of 220 degrees is low, but has little influence otherwise. The affinity of the 8-cycloalkyl-1,3-dipropylxanthines is mainly volume dependent, because of a forbidden area near the cycloalkyl region.

Animals

Iconographic dental typography. A dental character font for computer graphics.

The recent massive increase in available memory for microcomputers now allows multiple font faces to be stored in computer RAM memory for instant access to the screen and for printed output. Fonts can be constructed in which the characters are not just letters or numbers, but are miniature graphic icons--in this instance pictures of teeth. When printed on an appropriate laser printer, this produces printed graphics of publishing quality.

Computer Graphics

Morphology of fibroblasts in collagen gels: a study using 400 keV electron microscopy and computer graphics.

We have used 400 kilovolt intermediate voltage electron microscopy (IVEM) to examine thick sections of fibroblasts cultured in collagen gels. In these 3D collagen lattices, the long, narrow pseudopodial extensions that extend out and make contact with the collagen matrix exhibit a complex topography not seen in the processes put out by cells moving on planar substrata. For this reason, sections 1 to 2 microns thick that enclose a whole cell process are more informative of the overall morphology of the interaction between cells and the collagen than are thin sections. To aid the discrimination of topography of cell processes in stereo views of micrographs, some cells were labeled with antibodies and protein A-colloidal gold conjugates. The gold particles provided clear 3D reference points for computer-aided reconstructions of membrane topography from tilt series of IVEM images. Our results confirm that cells that move through collagen lattices lack the well-spread morphology of their counterparts moving on glass. They are generally rather spindly with several long branching anterior pseudopodia. We found that the cell bodies and major pseudopodial processes were cylindrical, as one might expect of cells in a 3D environment, but at the leading edge of advancing pseudopodia there are small flat extensions similar to those seen in cells on glass. This similarity suggests that the lamellipodium is a basic type of protrusive structure used by fibroblasts during locomotion on all types of substratum. The flattened shape of lamellipodia may be part of the mechanism by which cells sense the orientation of fibrillar extracellular matrices during embryonic morphogenesis.

Animals

Computer graphic analysis of antigenic sites on the insulin molecule.

Antigenic sites on a protein have been predicted by the measurement of hydrophilicity values. We have compared this approach to the use of atomic temp factors to predict the antigenic sites on insulin. These predictions were based upon computer assisted analysis of X-ray crystallography data. The results demonstrate that the hydrophilic sites A6, B19, B23, B24, and B26 are not on the surface of the molecule and therefore are not potential antigenic determinants. Thus, hydrophilicity values alone are not sufficient to predict antigenic sites. In contrast, atomic temp factors were more predictive of antigenicity. These findings may explain why anti-insulin antibodies are less likely to develop against certain hydrophilic sites.

Animals

Digital imaging, image processing, and three-dimensional computer graphics for radiology.

The acquisition of medical images and their display, manipulation, and applications have advanced significantly in the recent past. MR imaging using ultrafast echo planar and fast gradient-echo techniques have expanded application in cardiovascular studies, as well as in the brain and spinal cord. Spiral CT has the potential to revolutionize a well-established modality, subject to several important limitations. The postprocessing of medical sectional images from MR imaging, CT, ultrasound, positron emission tomography, and single-photon emission CT has rapidly grown in importance. We have seen the emergence of renewed and expanded applications of these images, suitably processed, in directing planning and performance of therapeutic procedures on patients through stereotactic techniques, intravascular ultrasound, robot surgery, and integrated displays. This more central role of three-dimensional imaging to medical care is new and will continue to grow. Research applications have recently appeared in neuromorphometry, multimodality registration, functional neuroimaging, quantitative coronary angiography, and saturation MR techniques for myocardial tissue tagging.

Computer Graphics