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Calculations of the Absolute Free Energies of Binding between RNA and Metal Ions Using Molecular Dynamics Simulations and Continuum Electrostatics

✍ Scribed by Tsui, Vickie; Case, David A.

Book ID
121431097
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
356 KB
Volume
105
Category
Article
ISSN
0022-3654

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Absolute free energies of binding of peptide analogs to the HIV-1 protease from molecular dynamics simulations
✍ Christian Bartels; Armin Widmer; Claus Ehrhardt πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 447 KB

## Abstract The constants of binding of five peptide analogs to the active site of the HIV‐1 aspartic‐protease are calculated based on a novel sampling scheme that is efficient and does not introduce any approximations in addition to the energy function used to describe the system. The results agre