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Article
Particle methods in natural science and engineering
This special topics issue offers a broad perspective on the recent developments and reviews of state-of-the-art particle methods in science and engineering applications. This issue grew out of contributions de...
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Article
Copper coordination in formylglycine generating enzymes
Formylglycine generating enzyme is a copper and oxygen-dependent protein, which catalyzes C–H activation, namely the transformation of peptidyl cysteine to formylglycine. No crystal structures of the enzyme co...
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Article
Unfolding of DNA by co-solutes: insights from Kirkwood–Buff integrals and transfer free energies
Many organic co-solutes are known to stabilize or to destabilize native structures of proteins or DNA. Most of these effects can be explained by co-solute binding or exclusion mechanisms. A beneficial approach...
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Chapter
Electronic Structure Methods: Augmented Waves, Pseudopotentials and The Projector Augmented Wave Method
The main goal of electronic structure methods is to solve the Schrödinger equation for the electrons in a molecule or solid, to evaluate the resulting total energies, forces, response functions and other quant...