Formally exact truncated nonuniform excess Helmholtz free energy density functional: test and application

Article Abstract:

A density functional expansion of the nonuniform first-order direct correlation function (DCF), an excess Helmholtz free energy density functional around the bulk density was truncated and the Lagrangian theorem of differential calculus was employed to make the truncation formally exact. It is reported that the present approximation is free of any adjustable parameters, thus making its application largely convenient.

Density functionals, Density functional theory, Parameter estimation

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Predicting conformations of biomolecules: application to a noradrenaline analogue

Article Abstract:

Molecular conformation can effectively be calculated using the TPIMC technique. This torsional path integral Monte Carlo (TPIMC) technique is anticipated to find useful application in a variety of biological and chemical problems.

Biomolecules, Monte Carlo method, Monte Carlo methods

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Stabilization of a transition-state analogue at the active site of yeast cytosine deaminase: Importance of proton transfers

Article Abstract:

The investigation of transition-state analogue (TSA) at the active site of yeast cytosine deaminase (yCD) reveal that the proton transfer from the Zn hydroxide to Glu-64 might play an important role in stabilizing the TSA complex.

Amines, Zinc compounds, Chemical properties, Transition state (Chemistry)

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