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Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy models

✍ Scribed by Sushil Kumar Mishra; Johan Sund; Johan Åqvist; Jaroslav Koča

Book ID
115558598
Publisher
John Wiley and Sons
Year
2012
Tongue
English
Weight
826 KB
Volume
33
Category
Article
ISSN
0192-8651

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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