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Generalized image charge solvation model for electrostatic interactions in molecular dynamics simulations of aqueous solutions
This paper extends the image charge solvation model (ICSM) [J. Chem. Phys. 131, 154103 (2009)], a hybrid explicit/implicit method to treat electrostatic interactions in computer simulations of biomolecules formulated for spherical cavities, to prolate spheroidal and triaxial ellipsoidal cavities, de...
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| Main Authors: | , , , , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2013
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3728380/ https://ncbi.nlm.nih.gov/pubmed/23913979 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.jcp.2013.03.027 |
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