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RestraintMaker: a graph-based approach to select distance restraints in free-energy calculations with dual topology
The calculation of relative binding free energies (RBFE) involves the choice of the end-state/system representation, of a sampling approach, and of a free-energy estimator. System representations are usually termed “single topology” or “dual topology”. As the terminology is often used ambiguously in...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8994745/ https://www.ncbi.nlm.nih.gov/pubmed/35314898 http://dx.doi.org/10.1007/s10822-022-00445-6 |