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Multiscale treatment for the molecular mechanism of a diels-alder reaction in solution: A QM/MM-MD study

Autor
Soto-Delgado, J.; Tapia, R.A.; Torras, J.
Tipus d'activitat
Article en revista
Revista
Journal of chemical theory and computation
Data de publicació
2016-10-01
Volum
12
Número
10
Pàgina inicial
4735
Pàgina final
4742
DOI
https://doi.org/10.1021/acs.jctc.6b00772 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/100433 Obrir en finestra nova
URL
http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00772 Obrir en finestra nova
Resum
Thermodynamics and the solvent role in the acceleration of the Diels–Alder reaction between cyclopentadiene (CPD) and methyl vinyl ketone (MVK) have been revisited. In this work we use an ab initio hybrid QM/MM-MD scheme combined with multiple steered molecular dynamics to extract the free energy pofile in water and methanol using the bidirectional Minh–Adib estimator. We obtain 18.7 kcal mol–1 and 20.8 kcal mol–1 free energy barrier for the reaction in water and methanol, respectively. ...
Citació
Soto-Delgado, J., Tapia, R.A., Torras, J. Multiscale treatment for the molecular mechanism of a diels-alder reaction in solution: A QM/MM-MD study. "Journal of chemical theory and computation", 1 Octubre 2016, vol. 12, núm. 10, p. 4735-4742.
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

  • Soto Delgado, Jorge  (autor)
  • Tapia Apati, Ricardo  (autor)
  • Torras Costa, Juan  (autor)