Browsing by Subject "Structure prediction"
Now showing items 1-2 of 2
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Article
Ab-initio electronic structure calculations and properties of [SixSn1 − x]3N4 ternary nitrides
(2016)We carry out ab initio electronic structure calculations of (SixSn1 − x)3N4 using density functional theory with projector augmented-wave potentials under the generalized gradient approximation. We find that the energetically ...
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Article
Computational sidechain placement and protein mutagenesis with implicit solvent models
(2007)Structure prediction and computational protein design should benefit from accurate solvent models. We have applied implicit solvent models to two problems that are central to this area. First, we performed sidechain placement ...