Path-planning algorithm for transportation of molecules through protein tunnel bottlenecks

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Publikace nespadá pod Filozofickou fakultu, ale pod Fakultu informatiky. Oficiální stránka publikace je na webu muni.cz.
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BYŠKA Jan KOLINGEROVÁ Ivana KOZLÍKOVÁ Barbora SOCHOR Jiří

Rok publikování 2015
Druh Článek ve sborníku
Konference 31st Proceedings of Spring Conference on Computer Graphics
Fakulta / Pracoviště MU

Fakulta informatiky

Citace
Doi http://dx.doi.org/10.1145/2788539.2788550
Obor Informatika
Klíčová slova Path planning;protein;tunnel;approximation
Popis We present a simple and fast path planning algorithm for transportation of a set of tightly connected sphere objects (a small molecule) through a narrow gap. In our approach we are using common sampling-based path planning, however, instead of sampling the entire configuration space, we estimate which subsets of this space must be crossed on the desired path. In comparison with other methods using minimal bounding volumes, we improve the algorithm accuracy for arbitrary shaped molecules and significantly reduce the number of generated samples as well as time cost of path planning. We have accomplished a number of tests on scenes formed by proteins and ligand molecules. The results suggest that the proposed method works well in practice and the number of generated samples is substantially lower then the proved upper bound.
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