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Protonate3D: Assignment of ionization states and hydrogen coordinates to macromolecular structures
A new method, called Protonate3D, is presented for the automated prediction of hydrogen coordinates given the 3D coordinates of the heavy atoms of a macromolecular structure. Protonate3D considers side-chain “flip,” rotamer, tautomer, and ionization states of all chemical groups, ligands, and solven...
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| Formato: | Texto |
| Lenguaje: | English |
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Wiley Subscription Services, Inc., A Wiley Company
2009
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3056144/ https://www.ncbi.nlm.nih.gov/pubmed/18814299 http://dx.doi.org/10.1002/prot.22234 |