Efficient sampling of ligand orientations and conformations in free energy calculations using the lambda-dynamics method

Article Abstract:

The lambda-dynamics free energy based simulation method was used to study the binding of 10 five-member ring heterocycle derivatives to an artificial cavity created by mutagenesis inside cytochrome c peroxiade. The examination of lambda-dynamics trajectory of the ligands revealed alternative binding orientations and conformations not detected by crystallography.

Crystallography, Ligands, Ligands (Chemistry)

---

Coupling to lysine -13 promotes electron tunneling through carboxylate - terminated alkanethiol self-assembled monolayers to cytochrome c

Article Abstract:

Highly anisotropic electronic coupling is revealed in the electrochemistry of surface-modified cytochrome c that is bound electrostatically to alkanethiol self-assembled monolayers (SAMs). It is shown that lysine -13 is directly involved in coupling the protein to the SAM carboxylate terminus.

Analysis, Monomolecular films, Electrochemistry, Structure

---

Similar abstracts:

• Abstracts: Effect of trehalose on alkaline transition of cytochrome-c. On the rate distribution analysis of kinetic data using the maximum entropy method: applications to myoglobin relaxation on the nanosecond and femtosecond timescales
• Abstracts: Effects of temperature and of the addition of accelerating and retarding agents on the kinetics of hydration of tricalcium silicate
• Abstracts: Coil to extended coil transition in polygalacturonic acid: Conductometric titration and Monte Carlo simulations
• Abstracts: Structural investigation of TS-1: determination of the true nonrandom titanium framework substitution and silicon vacancy distribution from powder neutron diffraction studies using isotopes
• Abstracts: Separation of transition metal ions in an inhomogeneous magnetic field. Why are there so few magnetic ferroelectrics?

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