ChemInform Abstract: Ligand Binding Affinities from MD Simulations
β Scribed by Johan Aaqvist; Victor B. Luzhkov; Bjoern O. Brandsdal
- Publisher
- John Wiley and Sons
- Year
- 2010
- Weight
- 25 KB
- Volume
- 33
- Category
- Article
- ISSN
- 0931-7597
No coin nor oath required. For personal study only.
β¦ Synopsis
Abstract
ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a βFull Textβ option. The original article is trackable via the βReferencesβ option.
π SIMILAR VOLUMES
A recently developed method for predicting binding affinities in ligandαreceptor 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
## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a βFull Textβ option. The original article is trackable v
## Abstract We have calculated the binding free energies of a series of benzamidineβlike inhibitors to trypsin with a polarizable force field using both explicit and implicit solvent approaches. Free energy perturbation has been performed for the ligands in bulk water and in protein complex with mo