Probing polar solvation dynamics in proteins: A molecular dynamics simulation analysis

Article Abstract:

A molecular dynamics simulation analysis is presented to measure the time-resolved Stokes shifts on picosecond to nanosecond time scales, which is further used to analyze the polar solvation dynamics of several biological systems, including proteins. The results indicate that the solvent contributions are negligible after few picoseconds, whereas they become dominant after hundreds of picoseconds, which is basically a result of the coupled hydration and protein conformational dynamics.

Immunoglobulins, Spectra, Solvation, Chemical properties

---

Dynamic distance disorder in proteins is caused by trapping

Article Abstract:

Dynamic disorder in proteins is investigated by molecular dynamics simulations as demonstrated by variations in single-molecule electron transfer rates. The finding indicates that the calculated dynamic disorder arises from a wide range of trapping times in potential wells on the protein energy landscape and suggests a corresponding origin for the stretched exponential behavior observed experimentally on longer time scales.

Science & research, Research, Electron transport, Biomolecules

---

Potential energy surface and molecular dynamics of MbNO: Existence of an unsuspected FeON minimum

Article Abstract:

The energetics and dynamics of NO interacting with the Fe(II) heme group in native myoglobin is investigated using ab initio and molecular dynamics (MD) simulations. The potential energy surface (PES) for the Fe-NO interaction captures the essential difference in the energetics of the Fe-NO and Fe-ON minimum configurations.

Massachusetts, Nitroso compounds

Similar abstracts:

• Abstracts: Examination of dynamic facilitation in molecular dynamics simulations of glass-forming liquids. Influence of the intermediate-range order on glass formation
• Abstracts: Low-frequency vibrational spectrum of water in the hydration layer of a protein: a molecular dynamics simulation study
• Abstracts: Structure, energetics, and dynamics of water adsorbed on the muscovite (001) surface: A molecular dynamics simulation
• Abstracts: Peptide-TiO(sub 2) surface interaction in solution by ab initio and molecular dynamics simulations
• Abstracts: Solvation behavior of short-chain polystyrene sulfonate in aqueous electrolyte solution: A molecular dynamics study

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.