## Abstract Combinatorial bioβtechniques have demonstrated that proteins can be good and even selective binders for several inorganic surfaces, including metals. However, the understanding of the basic physical mechanisms that govern such interactions did not keep up with the success in these exper
Modeling the charge distribution at metal sites in proteins for molecular dynamics simulations
β Scribed by M. Dal Peraro; Katrin Spiegel; Guillaume Lamoureux; Marco De Vivo; William F. DeGrado; Michael L. Klein
- Book ID
- 116696822
- Publisher
- Elsevier Science
- Year
- 2007
- Tongue
- English
- Weight
- 602 KB
- Volume
- 157
- Category
- Article
- ISSN
- 1047-8477
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## Abstract A realistic representation of water molecules is important in molecular dynamics simulation of proteins. However, the standard method of solvating biomolecules, that is, immersing them in a box of water with periodic boundary conditions, is computationally expensive. The primary hydrati