Carregant...
Carregant...

Vés al contingut (premeu Retorn)

Exploring the energy landscapes of flexible molecular loops using higher-dimensional continuation

Autor
Porta, J.; Jaillet, L.G.
Tipus d'activitat
Article en revista
Revista
Journal of computational chemistry
Data de publicació
2013
Volum
34
Número
3
Pàgina inicial
234
Pàgina final
244
DOI
https://doi.org/10.1002/jcc.23128 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/17218 Obrir en finestra nova
URL
http://dx.doi.org/10.1002/jcc.23128 Obrir en finestra nova
Resum
The conformational space of a flexible molecular loop includes the set of conformations fulfilling the geometric loop-closure constraints and its energy landscape can be seen as a scalar field defined on this implicit set. Higher-dimensional continuation tools, recently developed in Dynamical Systems and also applied to Robotics, provide efficient algorithms to trace out implicitly defined sets. This paper describes these tools and applies them to obtain full descriptions of the energy landscape...
Citació
Porta, J.M.; Jaillet, L. Exploring the energy landscapes of flexible molecular loops using higher-dimensional continuation. "Journal of computational chemistry", 2013, vol. 34, núm. 3, p. 234-244.
Paraules clau
bifurcations, differential geometry, energy landscapes, higher-dimensional continuation, manifolds, robots PARAULES AUTOR: molecular loop modeling
Grup de recerca
KRD - Cinemàtica i Disseny de Robots

Participants