Efficient free energy calculations on sm
✍
Chris Oostenbrink
📂
Article
📅
2009
🏛
John Wiley and Sons
🌐
English
⚖ 184 KB
## Abstract Two efficient methods to calculate binding affinities of ligands with proteins have been critically evaluated by using sixteen small ligand host‐guest complexes. It is shown that both the one‐step (OS) perturbation method and the linear interaction energy (LIE) method have complementing