Prediction of Ligand Binding Affinity and Orientation of Xenoestrogens to the Estrogen Receptor by Molecular Dynamics Simulations and the Linear Interaction Energy Method
β Scribed by van Lipzig, Marola M. H.; ter Laak, Antonius M.; Jongejan, Aldo; Vermeulen, Nico P. E.; Wamelink, Mirjam; Geerke, Daan; Meerman, John. H. N.
- Book ID
- 120585968
- Publisher
- American Chemical Society
- Year
- 2004
- Tongue
- English
- Weight
- 145 KB
- Volume
- 47
- Category
- Article
- ISSN
- 0022-2623
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## Abstract A systematic study of the linear interaction energy (LIE) method and the possible dependence of its parameterization on the force field and system (receptor binding site) is reported. We have calculated the binding free energy for nine different ligands in complex with P450cam using thr
Recently a semiempirical method has been proposed by A Λqvist et al. to calculate absolute and relative binding free energies. In this method, the absolute binding free energy of a ligand is estimated as , where V bound el and V bound vdw are the electrostatic and van der Waals interaction energie