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...

Täydet tiedot

Bibliografiset tiedot
Päätekijät: Pechlaner, M, van Gunsteren, WF, Hansen, N, Smith, LJ
Aineistotyyppi: Journal article
Kieli:English
Julkaistu: Springer 2022