Abstract
Quantum mechanical molecular dynamics simulations of ubiquitin in a fully solvated environment are performed to study both the dynamics of charge transfer and polarization effects. The simulations predict realistic boundaries for protein-to-water charge transfer and reveal synchronous charging and recharging of salt bridges as well as the ability of nonpolar residues to hold large excess charge.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 3194-3196 |
| Number of pages | 3 |
| Journal | ChemPhysChem |
| Volume | 10 |
| Issue number | 18 |
| DOIs | |
| State | Published - Dec 21 2009 |
| Externally published | Yes |
Keywords
- Biophysics
- Charge transfer
- Molecular dynamics
- Quantum chemistry
- Semiempirical calculations
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Physical and Theoretical Chemistry
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