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Ligand binding affinity prediction by linear interaction energy methods

✍ Scribed by Tomas Hansson; John Marelius; Johan Åqvist


Book ID
110256396
Publisher
Springer Netherlands
Year
1998
Tongue
English
Weight
125 KB
Volume
12
Category
Article
ISSN
0920-654X

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✍ Martin Almlöf; BjØrn O. Brandsdal; Johan Åqvist 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 309 KB

## 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