Calculation of Conformational Free Energies with the Focused Confinement Method

We introduce the focused confinement method, a reaction coordinate-free simulation approach for the calculation of conformational free energies. These are obtained in a series of restrained simulations that transform part of the molecule of interest to independent harmonic oscillators resulting in m...

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Veröffentlicht in:	Journal of chemical theory and computation 2019-12, Vol.15 (12), p.6760-6768
Hauptverfasser:	van der Vaart, Arjan, Orndorff, Paul B, Le Phan, Sang T
Format:	Artikel
Sprache:	eng
Schlagworte:	Anharmonicity Confinement Free energy Harmonic oscillators Mathematical analysis Simulation
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