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Probing the range of applicability of structure‐ and energy‐adjusted QM/MM link bonds II: Optimized link bond parameters for density functional tight binding approaches
Optimized link bond parameters for the C(α)—C(β) bond of 22 different capped amino acid model systems have been determined at SCC DFTB/mio (self‐consistent charge density functional tight‐binding), SCC DFTB/3ob and GFNn‐xTB (n = 0, 1, and 2) level in conjunction with the AMBER 99SB, 14SB, and 19B fo...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley & Sons, Inc.
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9314059/ https://www.ncbi.nlm.nih.gov/pubmed/35239208 http://dx.doi.org/10.1002/jcc.26830 |