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Force Matching as a stepping stone to QM/MM CB[8] host/guest binding free energies: A SAMPL6 Cautionary Tale
Use of Quantum Mechanical/Molecular Mechanical (QM/MM) methods in binding free energy calculations, particularly in the SAMPL challenge, often fail to achieve improvement over standard additive (MM) force fields. Frequently, the implementation is through use of reference potentials, or the so-called...
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| Publicado no: | J Comput Aided Mol Des |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2018
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6867086/ https://ncbi.nlm.nih.gov/pubmed/30276502 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-018-0165-3 |
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