✦ LIBER ✦

Direct calculation of the binding free energies of FKBP ligands

✍ Scribed by Fujitani, Hideaki; Tanida, Yoshiaki; Ito, Masakatsu; Jayachandran, Guha; Snow, Christopher D.; Shirts, Michael R.; Sorin, Eric J.; Pande, Vijay S.

Book ID: 121204031
Publisher: American Institute of Physics
Year: 2005
Tongue: English
Weight: 669 KB
Volume: 123
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.1999637

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Estimation of relative binding free ener

Estimation of relative binding free energy based on a free energy variational principle for the FKBP-ligand system

✍ Takeshi Ashida, Takeshi Kikuchi 📂 Article 📅 2013 🏛 Springer Netherlands 🌐 English ⚖ 376 KB

Grand Canonical Free-Energy Calculations

Grand Canonical Free-Energy Calculations of Protein−Ligand Binding

✍ Clark, Matthew; Meshkat, Sia; Wiseman, Jeffrey S. 📂 Article 📅 2009 🏛 American Chemical Society 🌐 English ⚖ 243 KB

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

Calculation of absolute protein-ligand b

Calculation of absolute protein-ligand binding free energy from computer simulations

✍ Woo, H.-J.; Roux, B. 📂 Article 📅 2005 🏛 National Academy of Sciences 🌐 English ⚖ 368 KB

FEW: A workflow tool for free energy cal

FEW: A workflow tool for free energy calculations of ligand binding

✍ Homeyer, Nadine; Gohlke, Holger 📂 Article 📅 2013 🏛 John Wiley and Sons 🌐 English ⚖ 453 KB

Overcoming dissipation in the calculatio

Overcoming dissipation in the calculation of standard binding free energies by ligand extraction

✍ Velez-Vega, Camilo; Gilson, Michael K. 📂 Article 📅 2013 🏛 John Wiley and Sons 🌐 English ⚖ 922 KB