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Effect of atom- and group-based truncations on biomolecules simulated with reaction-field electrostatics
The performance of the reaction-field method of electrostatics is tested in molecular dynamics simulations of protein human interleukin-4 and a short DNA fragment in explicit solvent. Two truncation schemes are considered: one based on the position of atomic charges in water molecules and the other...
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| Main Authors: | , |
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| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
2011
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| Teme: | |
| Online dostop: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3204157/ https://ncbi.nlm.nih.gov/pubmed/21311933 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00894-011-0975-x |
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