Abstract
A study was performed on a scheme to calculate fully quantum mechanical interaction energy which involved a macromolecule like protein. The protein was decomposed into individual amino acid-based fragments, and the fragments were treated with proper molecular caps. It was demonstrated that the molecular fractionation with conjugate caps (MFCC) method could give excellent ab initio interaction energies as compared to the exact treatment in which the whole peptides were included in the calculation.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 3599-3605 |
| Number of pages | 7 |
| Journal | Journal of Chemical Physics |
| Volume | 119 |
| Issue number | 7 |
| DOIs | |
| State | Published - Aug 15 2003 |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry