Optimizing ligand charges for maximum binding affinity. A solvated interaction energy approach

Article Abstract:

The ways in which the optimal atom-centered charges can be calculated quite readily from a simple quadratic polynomial are presented with co-efficients derivable from a few continuum (BEM) solution of the Poisson equation. The results show how electrostatics provides a mechanism for binding site specificity for a given ionic valency.

Ligands, Ligands (Chemistry), Binding proteins

---

Application of multiple topology lambda-dynamics to a host-guest system: beta-cyclodextrin with substituted benzenes

Article Abstract:

The lambda-dynamics approach to free energy simulations applied the host-guest system of beta-cyclodextrin interacting with a series of monosubstituted benzenes. The study shows that an excellent correlation is obtained between the free energies derived from lambda-dynamics and free energy perturbation results.

Petrochemical Manufacturing, Benzene

---

Similar abstracts:

• Abstracts: Effect of trehalose on alkaline transition of cytochrome-c. Efficient sampling of ligand orientations and conformations in free energy calculations using the lambda-dynamics method
• Abstracts: Probing the interaction of [Ru(phen)(sub 2)(dppz)](sup 2+) with single standard DNA-what degree of protection is required for operation of the "Light-Switch Effect"?

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