Accurate Host–Guest Binding Free Energies Using the AMOEBA Polarizable Force Field

A grand challenge of computational biophysics is accurate prediction of interactions between molecules. Molecular dynamics (MD) simulations have recently gained much interest as a tool to directly compute rigorous intermolecular binding affinities. The choice of a fixed point-charge or polarizable m...

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Veröffentlicht in:	Journal of chemical information and modeling 2023-05, Vol.63 (9), p.2769-2782
Hauptverfasser:	Chung, Moses K. J., Miller, Ryan J., Novak, Borna, Wang, Zhi, Ponder, Jay W.
Format:	Artikel
Sprache:	eng
Schlagworte:	Accuracy Affinity Amoeba Binding Biophysics Computational Biochemistry Free energy Molecular dynamics Molecular Dynamics Simulation Multipoles Prospective Studies Sodium Chloride Supramolecular compounds Thermodynamics Water - chemistry
Online-Zugang:	Volltext
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