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|a eng
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|a Huey, Ruth
|e verfasserin
|4 aut
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|a A semiempirical free energy force field with charge-based desolvation
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|c 2007
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|a Text
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|a ohne Hilfsmittel zu benutzen
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|a Date Completed 12.06.2007
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|a Date Revised 10.03.2022
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|a published: Print
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|a Citation Status MEDLINE
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|a The authors describe the development and testing of a semiempirical free energy force field for use in AutoDock4 and similar grid-based docking methods. The force field is based on a comprehensive thermodynamic model that allows incorporation of intramolecular energies into the predicted free energy of binding. It also incorporates a charge-based method for evaluation of desolvation designed to use a typical set of atom types. The method has been calibrated on a set of 188 diverse protein-ligand complexes of known structure and binding energy, and tested on a set of 100 complexes of ligands with retroviral proteases. The force field shows improvement in redocking simulations over the previous AutoDock3 force field
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|a Journal Article
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|a Morris, Garrett M
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|a Olson, Arthur J
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|a Goodsell, David S
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 28(2007), 6 vom: 30. Apr., Seite 1145-52
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|x 1096-987X
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|g year:2007
|g number:6
|g day:30
|g month:04
|g pages:1145-52
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