Recursive, object-oriented structures for molecular modeling

Authors:
Curtis Lisle;Rebecca Parsons
Affiliations:
University of Central Florida, Box 162362, Orlando, FL;University of Central Florida, Box 162362, Orlando, FL
Venue:
ACM SIGBIO Newsletter
Year:
1998

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Abstract

In this paper, we present a molecular modeling approach based on recursive object-oriented class instances. Our approach allows ease of use by the scientist and includes a heuristic for evaluating molecular interaction and rendering at multiple levels of detail. Our implementation in C++ employs abstractions to encapsulate the implementation and details of the computations. Visualization is accomplished with OpenGL or the Visualization Toolkit (VTK), an application-independent scientific visualization library.