Haptic-driven, interactive drug design: implementing a GPU-based approach to evaluate the induced fit effect.
Faraday Discuss
; 169: 323-42, 2014.
Article
en En
| MEDLINE
| ID: mdl-25340878
ABSTRACT
In this paper, we describe a hybrid meta-heuristics method of energy minimization and conformational sampling and its application into our haptic-driven molecular modelling simulator. The proposed method has been designed to suit real-time molecular docking simulations, where the time-lapse between two successive ligand poses is relatively small. In these situations, the energy minimization problem becomes increasingly complex and chaotic. The algorithm is tuned to take advantage of recent advances in GPU computing with asynchronous kernel execution, which has allowed us to include full protein flexibility in the real-time interactive, haptic-driven simulations. Finally, in this paper, we will also discuss the implementation of such high-performance computing approaches in our software, discussing the results of our initial validation studies, highlighting the advantages and limitations of such interactive methodology.
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Gráficos por Computador
/
Diseño de Fármacos
/
Simulación de Dinámica Molecular
Idioma:
En
Revista:
Faraday Discuss
Asunto de la revista:
QUIMICA
Año:
2014
Tipo del documento:
Article
País de afiliación:
Reino Unido