𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Computation of Absolute Hydration and Binding Free Energy with Free Energy Perturbation Distributed Replica-Exchange Molecular Dynamics

✍ Scribed by Jiang, Wei; Hodoscek, Milan; Roux, Benoît


Book ID
115529500
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
256 KB
Volume
5
Category
Article
ISSN
1549-9618

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Free energy perturbation and molecular d
✍ Matteo Pappalardo; Danilo Milardi; Domenico M. Grasso; Carmelo La Rosa 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 184 KB

## Abstract Free energy perturbation/molecular dynamics simulations have been carried out on copper/azurin systems calculating the binding affinities of copper (II) ion to azurin either in the native or in the unfolded state. In order to test the validity of the strategy adopted for the calculation

Using multistate free energy techniques
✍ Mikolai Fajer; Robert V. Swift; J. Andrew McCammon 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 157 KB

## Abstract Replica exchange accelerated molecular dynamics (REXAMD) is a method that enhances conformational sampling while retaining at least one replica on the original potential, thus avoiding the statistical problems of exponential reweighting. In this article, we study three methods that can