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Science 23 December 1983:
Vol. 222. no. 4630, pp. 1325 - 1327
DOI: 10.1126/science.222.4630.1325
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Articles

Van der Waals Surfaces in Molecular Modeling: Implementation with Real-Time Computer Graphics

PAUL A. BASH 1, NAGARAJAN PATTABIRAMAN 1, CONRAD HUANG 1, THOMAS E. FERRIN 1, and ROBERT LANGRIDGE 1

1 Computer Graphics Laboratory, Department of Pharmaceutical Chemistry, University of California, San Francisco 94143

A method is described for generating van der Waals molecular surfaces with a real-time interactive calligraphic color display system. These surfaces maintain their proper representation during bond rotation and global transformations, and an interior atom removal method yields a comprehensible picture of the molecular surface for large molecules. Both algorithms are faster than previous methods. This combination provides a powerful tool for real-time interactive molecular modeling.

Submitted on May 6, 1983
Revised on June 29, 1983


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