Conformational Free-Energy Differences of Large Solvated Systems with the Focused Confinement Method

The focused confinement method (FCM) is a reaction coordinate-free simulation approach for the calculation of conformational free-energy differences in explicit solvent. The method uses reference states for the conformations of interest, partitions the solute into conformationally active and inactiv...

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Veröffentlicht in:	Journal of chemical theory and computation 2020-08, Vol.16 (8), p.5163-5173
Hauptverfasser:	Orndorff, Paul B, Le Phan, Sang T, Li, Ka Ho, van der Vaart, Arjan
Format:	Artikel
Sprache:	eng
Schlagworte:	Anharmonicity Confinement Convergence Mathematical analysis Molecular Mechanics Partitions Perturbation Simulation
Online-Zugang:	Volltext
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