Improving the study of proton transfers between amino acid sidechains in solution: choosing appropriate DFT functionals and avoiding hidden pitfalls
We have studied the influence of implicit solvent models, inclusion of explicit water molecules, inclusion of vibrational effects, and density functionals on the quality of the predicted pK a of small amino acid side chain models. We found that the inclusion of vibrational effects and explicit water...
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| Other Authors: | , , , |
| Format: | article |
| Language: | eng |
| Published: |
2012
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| Subjects: | |
| Online Access: | http://hdl.handle.net/10284/3296 |
| Country: | Portugal |
| Oai: | oai:bdigital.ufp.pt:10284/3296 |