Abstract
We present a method that uses two- and three-particle correlation functions between solute atoms and water molecules to approximate the density profile of water surrounding biomolecules. The method is based on a potential of mean force expansion and uses X-ray crystallography, NMR, or modeling structural input information on the biomolecule. For small hydrophobic solutes, we have calculated entropies of hydration using the predicted water densities that are in good agreement with experimental results. We have also predicted the hydration of the catabolite activator protein-DNA complex. The method is extremely efficient and makes possible the study of hydration of large biomolecules within CPU minutes.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 21-28 |
| Number of pages | 8 |
| Journal | Materials Research Society Symposium - Proceedings |
| Volume | 463 |
| State | Published - 1997 |
| Externally published | Yes |
| Event | Proceedings of the 1996 MRS Fall Meeting - Boston, MA, USA Duration: Dec 2 1996 → Dec 6 1996 |
ASJC Scopus subject areas
- General Materials Science
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering