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Free‐energy calculations of residue mutations in a tripeptide using various methods to overcome inefficient sampling
Previous free‐energy calculations have shown that the seemingly simple transformation of the tripeptide KXK to KGK in water holds some unobvious challenges concerning the convergence of the forward and backward thermodynamic integration processes (i.e., hysteresis). In the current study, the central...
Gorde:
| Argitaratua izan da: | J Comput Chem |
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| Egile Nagusiak: | , , |
| Formatua: | Artigo |
| Hizkuntza: | Inglês |
| Argitaratua: |
John Wiley and Sons Inc.
2016
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| Gaiak: | |
| Sarrera elektronikoa: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5082540/ https://ncbi.nlm.nih.gov/pubmed/27634475 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24488 |
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