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PUPIL: a software integration system for multi-scale QM/MM-MD simulations and its application to biomolecular systems

Autor
Torras, J.; Roberts, B.P.; Seabra, G.M.; Trickey, S.B.
Tipus d'activitat
Article en revista
Revista
Advances in protein chemistry and structural biology
Data de publicació
2015-07-04
Volum
100
Pàgina inicial
1
Pàgina final
31
DOI
https://doi.org/10.1016/bs.apcsb.2015.06.002 Obrir en finestra nova
Projecte finançador
INNOVACIO, MODELITZACIÓ I ENGINYERIA EN BIOMATERIALES (IMEM)
POLIMEROS CONDUCTORES Y SUS DERIVADOS HIBRIDOS CON APLICACIONES AVANZADAS
Repositori
http://hdl.handle.net/2117/78164 Obrir en finestra nova
URL
http://dx.doi.org/10.1016/bs.apcsb.2015.06.002 Obrir en finestra nova
Resum
PUPIL (Program for User Package Interfacing and Linking) implements a distinctive multi-scale approach to hybrid quantum mechanical/molecular mechanical molecular dynamics (QM/MM-MD) simulations. Originally developed to interface different external programs for multi-scale simulation with applications in the materials sciences, PUPIL is finding increasing use in the study of complex biological systems. Advanced MD techniques from the external packages can be applied readily to a hybrid QM/MM tre...
Citació
Torras, J., Roberts, B.P., Seabra, G.M., Trickey, S.B. PUPIL: a software integration system for multi-scale QM/MM-MD simulations and its application to biomolecular systems. "Advances in Protein Chemistry and Structural Biology", 04 Juliol 2015, vol. 100, p. 1-31.
Grup de recerca
CRnE - Centre de Recerca en Ciència i Enginyeria Multiescala de Barcelona
IMEM-BRT- Innovation in Materials and Molecular Engineering - Biomaterials for Regenerative Therapies

Participants

  • Torras Costa, Juan  (autor)
  • Roberts, Benjamin P.  (autor)
  • Seabra, Gustavo M.  (autor)
  • Trickey, Samuel B.  (autor)