Month: February 2020

Water Mediated Proton Hopping Empowers Proteins

Quantum dynamics simulations are used to test and validate the hypothesis that enhanced electronic activity and energetic efficiency in hydrated proteins are due to water-mediated proton hopping between peptide and peptenol states. Water is thereby an integral part of...

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Influences on the Stability of Collagen Triple-Helix

Collagen forms a triple helix structure which consists of three tightly coiled polyproline II-type (PPII) strands with the repeating amino acid motif Xaa-Yaa-Gly, where Xaa and Yaa are often proline (Pro) and hydroxproline (Hyp), respectively. The thermal and...

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Molecular Modeling and Simulation of Raney Nickel

Raney Nickel is a nanostructured catalyst which is used in a variety of industrial processes. It has a characteristic porous, amorphous structure. Since the structure of both the precursor alloy and the active form of Raney Nickel is determining the catalytic activity...

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