Determination of Ionic Hydration Free Energies with Grand Canonical Monte Carlo/Molecular Dynamics Simulations in Explicit Water

Grand canonical Monte Carlo (GCMC) simulations of ionic solutions with explicit solvent models are known to be challenging. One challenge arises from the treatment of long-range electrostatics and finite-box size in Monte Carlo simulations when periodic boundary condition and Ewald summation methods...

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Veröffentlicht in:	Journal of chemical theory and computation 2018-10, Vol.14 (10), p.5290-5302
Hauptverfasser:	Sun, Delin, Lakkaraju, Sirish Kaushik, Jo, Sunhwan, MacKerell, Alexander D
Format:	Artikel
Sprache:	eng
Schlagworte:	Boundary conditions Calcium ions Chemical potential Computer simulation Deletion Electrolytes Electrostatics Finite element method Hydration Molecular dynamics Monte Carlo simulation Organic chemistry Simulation
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