PME Switching in Confinement Simulations of Charged Solutes

The confinement method is a reaction coordinate-free enhanced sampling method for the calculation of conformational free energy differences. We show that in explicit solvent, artifacts occur when treating charged solutes. These artifacts are resolved by switching off the particle mesh Ewald (PME) me...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2024-11, Vol.128 (46), p.10071-10079
Hauptverfasser:	van der Vaart, Arjan, Le Phan, Sang T.
Format:	Artikel
Sprache:	eng
Schlagworte:	A: New Tools and Methods in Experiment and Theory
Online-Zugang:	Volltext
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