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Overcoming dissipation in the calculation of standard binding free energies by ligand extraction

โœ Scribed by Velez-Vega, Camilo; Gilson, Michael K.

Book ID
120882484
Publisher
John Wiley and Sons
Year
2013
Tongue
English
Weight
922 KB
Category
Article
ISSN
0192-8651

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โœ Xinshan Kang; Richard H. Shafer; Irwin D. Kuntz ๐Ÿ“‚ Article ๐Ÿ“… 2004 ๐Ÿ› Wiley (John Wiley & Sons) ๐ŸŒ English โš– 153 KB ๐Ÿ‘ 2 views

## Abstract The calculation of ligandโ€nucleic acid binding free energies is investigated by including solvation effects computed with the generalizedโ€Born model. Modifications of the solvation module in DOCK, including introduction of allโ€atom parameters and revision of coefficients in front of dif