Proceedings ArticleDOI
Chain Closure: A Problem in Molecular CAD
M.D. Di Benedetto,P. Lucibello,Alberto Sangiovanni-Vincentelli,K. Yamaguchi +3 more
- pp 497-502
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TLDR
An efficient algorithm based on a purely geometric approach that generates feasible configurations very efficiently is presented thus making full conformational analysis possible even for fairly large cyclic structures.Abstract:
Conformational analysis is the problem of finding all minimal energy three-dimensional configurations of molecules. Cyclic structures are of particular interest. An efficient algorithm based on a purely geometric approach that generates feasible configurations very efficiently is presented thus making full conformational analysis possible even for fairly large cyclic structures.read more
Citations
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Computational approaches to drug design
Paul W. Finn,Lydia E. Kavraki +1 more
TL;DR: Some areas of computer-aided drug design that are important to computational chemists but are also rich in algorithmic problems are described, both from the computational chemistry and the computer science literature.
References
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Journal ArticleDOI
Molecular mechanics. Von ULRICH BURKERT und NORMAN L. ALLINGER. ACS Monograph 177. Washington: American Chemical Society 1982. 430 S., US $ 77.95
Journal ArticleDOI
Conformations of cycloheptadecane. A comparison of methods for conformational searching
Martin Saunders,Kendall N. Houk,Yun-Dong Wu,W. Clark Still,Mark A. Lipton,George Chang,Wayne C. Guida +6 more
Journal ArticleDOI
Ring Closure and Local Conformational Deformations of Chain Molecules
Nobuhiro Go,Harold A. Scheraga +1 more
Journal ArticleDOI
Corner flapping: A simple and fast algorithm for exhaustive generation of ring conformations
Hitoshi Goto,Eiji Osawa +1 more
Journal ArticleDOI
The multiple minimum problem in molecular modeling. Tree searching internal coordinate conformational space
Mark Lipton,W. Clark Still +1 more
TL;DR: In this article, a general algorithm is described which exhaustively searches conformational space using an internal coordinate tree search using only geometrical operations and a set of criteria for eliminating chemically unreasonable structures, the algorithm generates starting geometries for optimization by molecular mechanics.