Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme
Author:
Funder
agence nationale de la recherche
Publisher
Springer Science and Business Media LLC
Subject
Physical and Theoretical Chemistry
Link
https://link.springer.com/content/pdf/10.1007/s00214-022-02878-6.pdf
Reference63 articles.
1. Warshel A, Karplus M (1972) J Am Chem Soc 94(16):5612
2. Warshel A, Levitt M (1976) J Mol Biol 103(2):227
3. Groenhof G (2013) Introduction to QM/MM simulations. Humana Press, Totowa, pp 43–66
4. Maseras F, Morokuma K (1995) J Comput Chem 16(9):1170
5. Senn HM, Thiel W (2007) Curr Opin Chem Biol 11(2):182
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