Efficient simulation of chemical potentials and phase equilibria in associating fluids: monomer/dimer insertion versus gradual particle insertion in primitive water models

2006 ◽  
Vol 104 (2) ◽  
pp. 233-241 ◽  
Author(s):  
Horst L. Vörtler ◽  
Matthias Kettler
Keyword(s):  
Phase Equilibria ◽  
Associating Fluids ◽  
Efficient Simulation ◽  
Chemical Potentials ◽  
Water Models

Explicit consideration of spatial hydrogen bonding direction for activity coefficient prediction based on implicit solvation calculations

2017 ◽  
Vol 19 (31) ◽  
pp. 20367-20376 ◽  
Author(s):  
Wei-Lin Chen ◽  
Shiang-Tai Lin
Keyword(s):  
Hydrogen Bonding ◽  
Activity Coefficient ◽  
Phase Equilibria ◽  
Implicit Solvation ◽  
Associating Fluids ◽  
Explicit Consideration

Directional hydrogen bonding is introduced to implicit solvation calculations for improved prediction of solvation properties and phase equilibria of associating fluids.

Thermodynamics of TmRhO3, Phase Equilibria, and Chemical Potentials in the System Tm–Rh–O

2012 ◽  
Vol 57 (12) ◽  
pp. 3677-3684 ◽  
Author(s):  
Kallarackel T. Jacob ◽  
Karuna Agarwal ◽  
Preeti Gupta
Keyword(s):  
Phase Equilibria ◽  
Chemical Potentials

The CHARMM36 Force Field for Lipids Can Be Used With More Accurate Water Models

2018 ◽  
Author(s):  
Fatima Sajadi ◽  
Christopher Rowley
Keyword(s):  
Dielectric Constant ◽  
Force Field ◽  
Lipid Bilayers ◽  
Form Factors ◽  
Water Model ◽  
Low Viscosity ◽  
Chemical Potentials ◽  
Water Models ◽  
Experimental Values ◽  
High Dielectric

The CHARMM36 force field for lipids is widely used in simulations of lipid bilayers. The CHARMM family of force fields were developed for use with the TIP3P water model. This water model has an anomalously high dielectric constant and low viscosity, which limits its accuracy in the calculation of quantities like permeability coefficients. The TIP3P-FB and TIP4P-FB water models are more accurate in terms of the dielectric constant and transport properties, which could allow more accurate simulations of systems containing water and lipids. To test whether the CHARMM36 lipid force field is compatible with the TIP3P-FB and TIP4P-FB water models, we have performed simulations of DPPC and POPC bilayers. The calculated headgroup area, compressibility, order parameters, and X-ray form factors are in good agreement with the experimental values, indicating that these improved water models can be used with the CHARMM36 lipid force field without modification. The water permeability predicted by these models is significantly different; the TIP3P-model diffusion in solution and at the lipid--water interface is anomalously fast due to the spuriously low viscosity of TIP3P-model water, but the PMF of permeation is higher for the TIP3P-FB and TIP4P-FB models due to their high excess chemical potentials.

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