A model for electrostatic effects in proteins
β Scribed by D.J. States; M. Karplus
- Book ID
- 118918699
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 982 KB
- Volume
- 197
- Category
- Article
- ISSN
- 0022-2836
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## Abstract Recognizing the limits of trying to achieve chemical accuracy for p__K__~a~ calculations with a purely electrostatic model, we include empirical corrections into the PoissonβBoltzmann solver macroscopic electrostatics with atomic detail (Bashford, Biochemistry 1990;29:10219β10225), to i
A method is presented for the fast evaluation of the binding energy of a protein-small molecule complex with electrostatic solvation. It makes use of a fast preprocessing step based on the assumption that the main contribution to electrostatic desolvation upon ligand binding originates from the disp