BAR-based multi-dimensional nonequilibrium pulling for indirect construction of a QM/MM free energy landscapeElectronic supplementary information (ESI) available: Structures of simulated systems, definitions of CVs and the comparison between the dimensionless SD profiles and overlap profiles. See DOI: 10.1039/c8cp07012a
Construction of free energy landscapes at the quantum mechanics (QM) level is computationally demanding. As shown in previous studies, by employing an indirect scheme ( i.e. constructing a thermodynamic cycle connecting QM states via an alchemical pathway), simulations are converged with much less c...
Gespeichert in:
| Hauptverfasser: | , , |
|---|---|
| Format: | Artikel |
| Sprache: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
Schreiben Sie den ersten Kommentar!