Dynamic QM/MM: A Hybrid Approach to Simulating Gas-Liquid Interactions
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Publisher
Springer Berlin Heidelberg
Link
http://link.springer.com/content/pdf/10.1007/128_2011_130.pdf
Reference52 articles.
1. Acevedo O, Jorgensen WL (2010) Advances in quantum and molecular mechanical (QM/MM) simulations for organic and enzymatic reactions. Acc Chem Res 43:142–151
2. Shaik S, Cohen S, Wang Y, Chen H, Kumar D, Thiel W (2010) P450 enzymes: their structure, reactivity, and selectivity-modeled by QM/MM calculations. Chem Rev 110:949–1017
3. Higashi M, Truhlar DG (2008) Electrostatically embedded multiconfiguration molecular mechanics based on the combined density functional and molecular mechanical method. J Chem Theory Comput 4:790–803
4. Kamerlin SCL, Haranczyk M, Warshel A (2009) Progress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins: accelerated QM/MM studies of pK(a), redox reactions and solvation free energies. J Phys Chem B 113:1253–1272
5. Senn HM, Thiel W (2009) QM/MM methods for biomolecular systems. Angew Chem 48:1198–1229
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