Probing Polyoxometalate-Protein Interactions Using Molecular Dynamics Simulations

Probing protein aggregation using discrete molecular dynamics.

Understanding the role of biomolecular dynamics in cellular processes leading to human diseases and the ability to rationally manipulate these processes is of fundamental importance in scientific research. The last decade has witnessed significant progress in probing biophysical behavior of proteins. However, we are still limited in understanding how changes in protein dynamics and inter-protei...

Molecular dynamics simulations of protein-protein interactions and THz driving of molecular rotors on gold

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Molecular dynamics simulations for plasma-surface interactions

Probing Silica-Biomolecule Interactions by Solid-State NMR and Molecular Dynamics Simulations.

Understanding the molecular interactions between inorganic phases such as silica and organic material is fundamental for chromatographic applications, for tailoring silica-enzyme interactions, and for elucidating the mechanisms of biomineralization. The formation, structure, and properties of the organic/inorganic interface is crucial in this context. Here, we investigate the interaction of sel...

Probing Transport Mechanisms in Nanofluids by Molecular Dynamics Simulations

Enhanced thermal conduction in nanofluids is an observed phenomenon for which the underlying mechanistic processes are still being debated. We perform molecular dynamics (MD) simulations of the time-dependent heat current correlation to obtain the systematic, dynamical details at the atomistic level. Using a model system of Xe base fluid and Pt nanoparticles, we obtain the enhancement effects w...