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Contents
Contents
Molecular Dynamics Simulations of Hydrophobic Solutes in Liquid Water
Andy Hsu and Je-Luen Li
Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan
Contents
Introduction
Water
Basic Properties of Water
Hydrogen Bond
Hydrogen Bond Network in Liquid Water
Hydrophobic Interactions
Simple Water Models
Intermolecular Interactions in Aqueous Solutions
Intermolecular Interactions of Apolar Solutes
Modeling Intermolecular Interactions
Molecular Dynamics Simulations
Finite Difference Method
Radial Distribution Function
The Potential of Mean Force
Free Energy Calculations
Umbrella Sampling
Constrained Molecular Dynamics Method
Results and Discussions
The Potential of Mean Force Calculated by Classical Force Field
Implications of the PMF
Intermolecular Interactions
Calculation of the PMF
Stability of the First Shell and Hydrogen Bond Network
Conclusion
Bibliography
About this document ...
Je-Luen Li 2007-07-17
