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Molecular dynamics simulation or structure refinement of proteins: are solvent molecules required? A case study using hen lysozyme
In protein simulation or structure refinement based on values of observable quantities measured in (aqueous) solution, solvent (water) molecules may be explicitly treated, omitted, or represented by a potential of mean-solvation-force term, depending on protein coordinates only, in the force field u...
| 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/PMC9035012/ https://www.ncbi.nlm.nih.gov/pubmed/35303138 http://dx.doi.org/10.1007/s00249-022-01593-1 |