Calculation of the free energy of solvation from molecular dynamics simulations

Articles in the same Issue

1. Models of liquid mixtures: Structure, dynamics, and properties
2. Are isotopic mixtures ideal?
3. Structure and criticality of ionic fluids
4. "Morphing" of ab initio-based interaction potentials to spectroscopic accuracy: Application to Cl-(H2O)
5. Ab initio QM/MM MD simulations of the hydrated Ca2+ ion
6. Solid-state proton conduction: An ab initio molecular dynamics investigation of ammonium perchlorate doped with neutral ammonia
7. Thermodynamical, structural, and dielectric properties of molecular liquids from integral equation theories and from simulations
8. Polar solvation dynamics: A combination of the reference interaction-site model and mode-coupling theories
9. Inelastic X-ray scattering and high-frequency dynamics of molecular liquids
10. Application of a compact synchrotron radiation facility to studies on the structure of solvated chloride and iodide ions in various solvents
11. Ultrasonically induced birefringence in polymer solutions
12. External double reference method to study concentration and temperature dependences of chemical shifts determined on a unified scale
13. Dynamics and metastable surface structure of double atomic layer of water molecules and ions at the interface between KBr(c) and water
14. Dynamics and structure of an amphiphilic triblock copolymer of styrene and 5-(N,N-diethylamino) isoprene in selective solvents
15. Supercritical water: Local order and molecular dynamics
16. Local density inhomogeneities detected by Raman scattering in supercritical hexafluorobenzene
17. Critical Raman line shape behavior of fluid nitrogen
18. Raman noncoincidence effect: A spectroscopic manifestation of the intermolecular vibrational coupling in dipolar molecular liquids
19. Spectroscopy of interparticle interactions in ionic and molecular liquids: Novel approaches
20. Peripheral substituent and solvent effects on the aggregation and photochemical properties of copper(II)phthalocyanine and copper(II)phthalocyanine-3,4',4'',4'''-tetrasulfonic anion
21. Derivation of a molecular mechanics force field for cholesterol
22. Structure of the porphyrazine monolayer at the air-water interface: Computer simulation
23. Translational and rotational dynamics in supercritical methanol from molecular dynamics simulation
24. Origin of the enhanced structural and reorientational relaxation rates in the presence of relatively weak dc electric fields
25. Transport properties of diatomic ions in moderately dense gases in an electrostatic field
26. Calculation of the free energy of solvation from molecular dynamics simulations
27. Vibration-rotation spectra of hydrogen halides in rare-gas liquids: Q-branch absorption
28. Pressure dependence of the liquid structure and the Raman noncoincidence effect of liquid methanol revisited
29. Molecular structure, reorientational dynamics, and intermolecular interactions in the neat ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate