New weighted density functional theory based on perturbative approach

Article Abstract:

A new weighted density functional theory for inhomogeneous fluids is developed that combines both perturbative and nonperturbative approach are presented which uses as input the two-particle direct correlation function (DCF) of the corresponding uniform fluid along with an approximation to the three particle DCF. The proposed theory is applied to hard sphere as well as Lennard-Jones fluids in confined geometries, and the calculated density profiles for both the systems are shown to be in very good overall agreement with the available simulation data.

Usage, Density functionals, Density functional theory

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Optimization of parameters in macromolecular potential energy functions by conformational space annealing

Article Abstract:

A description of a general protocol for refining the parameters of macromolecular potential energy functions by optimizing criteria that compare nativelike and nonnative conformations of one or more benchmark protein(s) is presented. A novel form of the conformational space annealing (CSA) method, local CSA, is introduced for providing better sampling of nativelike conformations.

Observations, Annealing, Potential energy

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Building blocks of eumelanin: relative stability and excitation energies to tautomers of 5,6-dihydroxyindole and 5,6-indolequinone

Article Abstract:

Computation methods are used to examine the tautomerization equilibria for 5,6-dihydroxyindole (DHI, 2) and 5,6-indolequinone (IQ, 3) where relative energies were calculated at the B3LYP and PBE0 level of theory, and solvent effects were modeled by using the polarizable conductor calculation model (CPCM) method.

Solvents, Chemical properties, Indole, Indoles

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