𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Predictions of Hydration Free Energies from All-Atom Molecular Dynamics Simulations †

✍ Scribed by Mobley, David L.; Bayly, Christopher I.; Cooper, Matthew D.; Dill, Ken A.

Book ID
126460031
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
707 KB
Volume
113
Category
Article
ISSN
0022-3654

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Calculation of ligand binding free energ
Calculation of ligand binding free energies from molecular dynamics simulations
✍ J. Marelius; T. Hansson; J. Åqvist 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 247 KB 👁 3 views

A recently developed method for predicting binding affinities in ligand᎐receptor complexes, based on interaction energy averaging and conformational sampling by molecular dynamics simulation, is presented. Polar and nonpolar contributions to the binding free energy are approximated by a linear scali