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The melting lines of model systems calculated from coexistence simulations
We have performed large-scale molecular dynamics simulations of coexisting solid and liquid phases using 4e(σ/r)n interactions for n=9 and n=12, and for Lennard-Jones systems, in order to calculateExpand
An Inhomogeneous Model of Protein Dielectric Properties: Intrinsic Polarizabilities of Amino Acids
A simple inhomogeneous model of protein dielectric properties is discussed. A protein in solution is modeled as a collection of polarizable dipoles in a cavity embedded inside a dielectric medium.Expand
Aqueous solvation dynamics studied by photon echo spectroscopy
Three-pulse photon echo peak shift measurements were employed to study aqueous solvation dynamics. A new perspective of dielectric continuum theory [X. Song and D. Chandler, J. Chem. Phys. 108, 2594Expand
Solvation Dynamics in Protein Environments Studied by Photon Echo Spectroscopy
Photon echo spectroscopy is used to study the mechanisms of solvation dynamics in protein environments at room temperature. Ultrafast and additional multi-exponential long time scales are observed inExpand
The anisotropic free energy of the Lennard-Jones crystal-melt interface
We have calculated the free energy of the crystal-melt interface for the Lennard-Jones system as a function of crystal orientation, near zero pressure, by examining the roughness of the interfaceExpand
Time-Dependent Stokes Shift and Its Calculation from Solvent Dielectric Dispersion Data
The time-dependent solvation correlation function (the Stokes shift response function), which describes the solvent response to a sudden change in the charge distribution of a solute molecule, isExpand
Considerations for the construction of the solvation correlation function and implications for the interpretation of dielectric relaxation in proteins.
The dielectric response of proteins is conveniently measured by monitoring the time-dependent Stokes shift of an associated chromophore. The interpretation of these experiments depends criticallyExpand
Fundamental-measure density functional theory study of the crystal-melt interface of the hard sphere system.
Two versions of the fundamental measure density functionals together with a new interfacial density profile parametrization were used to study the hard-sphere crystal-melt interface in the frameworkExpand
Calculations of free energies in liquid and solid phases: fundamental measure density-functional approach.
In this paper, a theoretical description of the free energies and correlation functions of hard-sphere (HS) liquid and solid phases is developed using fundamental measure density-functional theory.Expand
The Extent of Anisotropic Interactions Between Protein Molecules in Electrolyte Solutions
In this report, we present a general formulation to calculate the electrostatic contribution to the effective interaction between two protein molecules in an electrolyte solution using boundaryExpand
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