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

Author
Torras, J.; Roberts, B.P.; Seabra, G.M.; Trickey, S.B.
Type of activity
Journal article
Journal
Advances in protein chemistry and structural biology
Date of publication
2015-07-04
Volume
100
First page
1
Last page
31
DOI
https://doi.org/10.1016/bs.apcsb.2015.06.002 Open in new window
Project funding
INNOVACIO, MODELITZACIÓ I ENGINYERIA EN BIOMATERIALES (IMEM)
Polímeros conductores y sus derivados híbridos con aplicaciones avanzadas
Repository
http://hdl.handle.net/2117/78164 Open in new window
URL
http://dx.doi.org/10.1016/bs.apcsb.2015.06.002 Open in new window
Abstract
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...
Citation
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.
Group of research
CRnE - Barcelona Research Center in Multiscale Science and Engineering
IMEM-BRT - Innovation in Materials and Molecular Engineering - Biomaterials for Regenerative Therapies

Participants

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