Structure of a 13-fold superhelix (almost) determined from first principles

Structure of a 13-fold superhelix (almost) determined from first principles

Nuclear hormone receptors are cytoplasm-based transcription factors that bind a ligand, translate to the nucleus and initiate gene transcription in complex with a co-activator such as TIF2 (transcriptional intermediary factor 2). For structural studies the co-activator is usually mimicked by a peptide of circa 13 residues, which for the largest part forms an α-helix when bound to the receptor. ...

ASTRO-FOLD : First Principles Tertiary Structure Prediction

ASTRO-FOLD is an integrated methodology for the first principles structure prediction of proteins based on an overall deterministic global optimization framework coupled with mixed-integer optimization. The novel four-stage approach combines the classical and new views of protein folding, while using free energy calculations and integer linear optimization to predict the location of helical seg...

Atomic structure of metal-halide perovskites from first principles

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Band structure engineering of TiO2 from first-principles calculations

Predicting structure of molecular crystals from first principles.

A recently developed method, symmetry-adapted perturbation theory based on the density-functional description of monomers [SAPT(DFT)], is shown to be sufficiently accurate and numerically efficient to facilitate predictions of the structure of molecular crystals from first principles. In one application, a SAPT(DFT) potential was used to generate and order polymorphs of the cyclotrimethylene tr...