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...
| Main Authors: | , , , |
|---|---|
| פורמט: | Journal article |
| שפה: | English |
| יצא לאור: |
Springer
2022
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