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Importance of force decomposition for local stress calculations in biomembrane molecular simulations

Autor
Venegas, J.; Torres, A.; Arroyo, M.
Tipus d'activitat
Article en revista
Revista
Journal of chemical theory and computation
Data de publicació
2014-02-01
Volum
10
Número
2
Pàgina inicial
691
Pàgina final
702
DOI
https://doi.org/10.1021/ct4008926 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/23686 Obrir en finestra nova
URL
http://pubs.acs.org/doi/abs/10.1021/ct4008926 Obrir en finestra nova
Resum
Local stress fields are routinely computed from molecular dynamics trajectories to understand the structure and mechanical properties of lipid bilayers. These calculations can be systematically understood with the Irving-Kirkwood-Noll theory. In identifying the stress tensor, a crucial step is the decomposition of the forces on the particles into pairwise contributions. However, such a decomposition is not unique in general, leading to an ambiguity in the definition of the stress tensor, particu...
Citació
Venegas, J.; Torres, A.; Arroyo, M. Importance of force decomposition for local stress calculations in biomembrane molecular simulations. "Journal of chemical theory and computation", 01 Febrer 2014, vol. 10, núm. 2, p. 691-702.
Paraules clau
COARSE-GRAINED MODEL, CURVATURE, DYNAMICS SIMULATIONS, FIELD, LATERAL PRESSURE PROFILE, LIPID-BILAYERS, MECHANOSENSITIVE CHANNEL, MEMBRANES, SURFACE-TENSION, WATER
Grup de recerca
LACÀN - Mètodes Numèrics en Ciències Aplicades i Enginyeria

Participants

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