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TIP5P-Consistent Treatment of Electrostatics for Biomolecular Simulations
The inclusion of zero-mass point charges around electronegative atoms, such as oxygen, within molecular mechanical force fields is known to improve hydrogen-bonding directionality. In parallel, inclusion of lone-pairs (LPs) in the TIP5P water model increased its ability to reproduce both gas-phase a...
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| Veröffentlicht in: | J Chem Theory Comput |
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| Hauptverfasser: | , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2007
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4240008/ https://ncbi.nlm.nih.gov/pubmed/25419191 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct700046j |
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