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Continuum solvation of large molecules described by QM/MM: a semi-iterative implementation of the PCM/EFP interface |
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| Authors: | Hui Li Christian S Pomelli Jan H Jensen |
| Institution: | (1) Department of Chemistry, University of Iowa, Iowa City, IA 52242, USA, US;(2) Dipartmento di Chimica Industriale, Universita di Pisa, Via Risorgimento 35, 56126 , Pisa, Italy, IT |
| Abstract: | |
| Keywords: | : Continuum solvation – Quantum mechanics/molecular mechanics – Polarized continuum model – Protein |
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