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Molecular Dynamics Simulations of a DMPC Bilayer Using Nonadditive Interaction Models
We present a polarizable force field based on the charge-equilibration formalism for molecular dynamics simulations of phospholipid bilayers. We discuss refinement of headgroup dihedral potential parameters to reproduce ab initio conformational energies of dimethylphosphate calculated at the MP2/cc-...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
The Biophysical Society
2009
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2716476/ https://ncbi.nlm.nih.gov/pubmed/19167291 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bpj.2008.09.048 |
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