Publications

2018

2017

Microscopic Structure, Conformation, and Dynamics of Ring and Linear Poly(ethylene oxide) Melts from Detailed Atomistic Molecular Dynamics Simulations: Dependence on Chain Length and Direct Comparison with Experimental Data

We present results from very long (on the order of several microseconds) atomistic molecular dynamics (MD) simulations for the density, microscopic structure, conformation, and local and segmental dynamics of pure, strictly monodisperse ring and linear poly(ethylene...

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2016

2015

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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2014

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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2013

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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2012

2011

2010