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Enhanced Monte Carlo Methods for Modeling Proteins Including Computation of Absolute Free Energies of Binding
The generation of a complete ensemble of geometrical configurations is required to obtain reliable estimations of absolute binding free energies by alchemical free-energy methods. Molecular dynamics (MD) is the most popular sampling method, but the representation of large biomolecular systems may be...
Αποθηκεύτηκε σε:
| Τόπος έκδοσης: | J Chem Theory Comput |
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| Κύριοι συγγραφείς: | , , , , |
| Μορφή: | Artigo |
| Γλώσσα: | Inglês |
| Έκδοση: |
2018
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| Θέματα: | |
| Διαθέσιμο Online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6311413/ https://ncbi.nlm.nih.gov/pubmed/29708338 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b00031 |
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