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Multiple active zones in hybrid QM/MM molecular dynamics simulations for large biomolecular systems

Autor
Torras, J.
Tipus d'activitat
Article en revista
Revista
Physical chemistry chemical physics
Data de publicació
2015-03-10
Volum
17
Pàgina inicial
9959
Pàgina final
9972
DOI
https://doi.org/10.1039/c5cp00905g Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/88474 Obrir en finestra nova
URL
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp00905g#!divAbstract Obrir en finestra nova
Resum
A new QM/MM molecular dynamics approach that can deal with the dynamics of large real systems involving several simultaneous active zones is presented. Multiple, unconnected but interacting quantum regions are treated independently in an ordinary QM/MM approach but in a manner which converges to a unique simulation. The multiple active zones in the hybrid QM/MM molecular dynamics methodology (maz-QM/MM MD) involve molecular dynamics that is driving the whole simulation with several parallel exec...
Citació
Torras, J. Multiple active zones in hybrid QM/MM molecular dynamics simulations for large biomolecular systems. "Physical chemistry chemical physics", 10 Març 2015, vol. 17, p. 9959-9972.
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

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