Computational Complexity of Kabsch and Quaternion Based Algorithms for Molecular Superimposition in Computational Chemistry
| Autor: | Ondrej Krejcar, Katerina Fronckova, Rafael Dolezal, Ayca Kirimtat |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
010304 chemical physics
Computational complexity theory Computer science CPU time 010402 general chemistry FLOPS 01 natural sciences Kabsch algorithm 0104 chemical sciences Computational chemistry 0103 physical sciences Superimposition Mathematical structure MATLAB Quaternion computer Algorithm computer.programming_language |
| Zdroj: | Proceedings of the 21st EANN (Engineering Applications of Neural Networks) 2020 Conference ISBN: 9783030487904 EANN |
| DOI: | 10.1007/978-3-030-48791-1_37 |
| Popis: | This work deals with the analysis of Kabsch and quaternion algorithms, which may be used for 3D superimposition of molecules by rigid roto-translation in computational chemistry and biology. Both algorithms, which are very important for in silico drug design, were studied from the point of view of their non-trivial mathematical structure. Their computational complexity was investigated by a superimposition of various random pseudo-molecules with 2 – 100,000 atoms in Matlab. It was found that both proposed algorithm implementations exhibit the same asymptotic time computational complexity of O(n), with the quaternion algorithm involving a higher number of floating-point operations (FLOPs) and showing lower computational performance in terms of serial CPU time. |
| Databáze: | OpenAIRE |
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