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Page 1
QM/MM calculations with deMon2k.
Salahub DR, Noskov SY, Lev B, Zhang R, Ngo V, Goursot A, Calaminici P, Köster AM, Alvarez-Ibarra A, Mejía-Rodríguez D, Řezáč J, Cailliez F, de la Lande A. Salahub DR, et al. Among authors: de la lande a. Molecules. 2015 Mar 16;20(3):4780-812. doi: 10.3390/molecules20034780. Molecules. 2015. PMID: 25786164 Free PMC article. Review.
Avian cryptochrome 4 binds superoxide.
Deviers J, Cailliez F, de la Lande A, Kattnig DR. Deviers J, et al. Among authors: de la lande a. Comput Struct Biotechnol J. 2023 Dec 18;26:11-21. doi: 10.1016/j.csbj.2023.12.009. eCollection 2024 Dec. Comput Struct Biotechnol J. 2023. PMID: 38204818 Free PMC article.
Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review.
de la Lande A, Alvarez-Ibarra A, Hasnaoui K, Cailliez F, Wu X, Mineva T, Cuny J, Calaminici P, López-Sosa L, Geudtner G, Navizet I, Garcia Iriepa C, Salahub DR, Köster AM. de la Lande A, et al. Molecules. 2019 Apr 26;24(9):1653. doi: 10.3390/molecules24091653. Molecules. 2019. PMID: 31035516 Free PMC article. Review.
Simulating Electron Dynamics in Polarizable Environments.
Wu X, Teuler JM, Cailliez F, Clavaguéra C, Salahub DR, de la Lande A. Wu X, et al. Among authors: de la lande a. J Chem Theory Comput. 2017 Sep 12;13(9):3985-4002. doi: 10.1021/acs.jctc.7b00251. Epub 2017 Aug 17. J Chem Theory Comput. 2017. PMID: 28738144
64 results