## Abstract The authors describe the development and testing of a semiempirical free energy force field for use in AutoDock4 and similar gridβbased docking methods. The force field is based on a comprehensive thermodynamic model that allows incorporation of intramolecular energies into the predicte
β¦ LIBER β¦
The free energy of systems with net charge
β Scribed by Gian Michele Graf; Daniel Schenker
- Publisher
- Springer
- Year
- 1995
- Tongue
- English
- Weight
- 378 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0377-9017
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Point charges derived from RHF/6-31G\* electrostatic potentials are attractive because they tend to exaggerate the polarity of solvated molecules, thereby compensating in an average fashion missing induction effects. In the context of free energy calculations, wherein the molecule is transferred fro