A semiempirical free energy force field with charge‐based desolvation
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Abstract
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…
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2,217
total citations
- FWCI
- 42.38
- Percentile
- 100%
- References
- 21
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Authors
4Topics & keywords
Topics
Keywords
- Force field (fiction)
- Intramolecular force
- Chemistry
- Docking (animal)
- Atom (system on chip)
- Molecular dynamics
- Computational chemistry
- Binding energy
UN Sustainable Development Goals
- Affordable and clean energy
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