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...

Descrizione completa

Dettagli Bibliografici
Autori principali: Pechlaner, M, van Gunsteren, WF, Hansen, N, Smith, LJ
Natura: Journal article
Lingua:English
Pubblicazione: Springer 2022