| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5384162 | Chemical Physics Letters | 2011 | 6 Pages |
Abstract
⺠Validation procedure for MD simulations of short peptides established. ⺠Correlation of intramolecular dynamics and reactivity within combined MD/DFT concept. ⺠Successful experimental cross-validation of theoretical results. ⺠Intramolecular HAT reactivity predictable from MD simulations.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
A. Lewandowska, I. Carmichael, G. Hörner, G.L. Hug, B. Marciniak,