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Systematic testing of belief-propagation estimates for absolute free energies in atomistic peptides and proteins
Motivated by the extremely high computing costs associated with estimates of free energies for biological systems using molecular simulations, we further the exploration of existing “belief propagation” (BP) algorithms for fixed-backbone peptide and protein systems. The precalculation of pairwise in...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5933972/ https://ncbi.nlm.nih.gov/pubmed/29185777 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b00775 |
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